2,2'-((6S,9S,12R,17R,20S,23S,25aS,31S,34S,37S,40S,43R,46S,48aS,53R)-31,34,40-tris(2-amino-2-oxoethyl)-53-(2-aminoacetamido)-17-carboxy-46-(3-guanidinopropyl)-20-(4-hydroxybenzyl)-9-(hydroxymethyl)-37-(2-(methylthio)ethyl)-5,8,11,19,22,25,30,33,36,39,42,45,48,54-tetradecaoxotetratetracontahydro-1H,5H-12,43-(epiminopropanodithiomethano)dipyrrolo[2,1-h1:2',1'-m][1,2]dithia[5,8,11,14,17,20,23,26,29,32,35,38,41]tridecaazacyclotetratetracontine-6,23-diyl)diacetic acid

ID: ALA5185118

PubChem CID: 168282193

Max Phase: Preclinical

Molecular Formula: C67H98N22O26S5

Molecular Weight: 1787.98

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CSCC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2

Standard InChI: InChI=1S/C67H98N22O26S5/c1-116-16-12-32-53(101)79-35(19-47(70)93)56(104)82-37(20-48(71)94)64(112)88-14-4-7-45(88)63(111)81-36(21-50(96)97)57(105)78-33(17-29-8-10-30(91)11-9-29)54(102)87-43(66(114)115)28-120-119-27-42-61(109)84-39(24-90)58(106)83-38(22-51(98)99)65(113)89-15-3-6-44(89)62(110)77-31(5-2-13-74-67(72)73)52(100)85-41(60(108)80-34(18-46(69)92)55(103)76-32)26-118-117-25-40(59(107)86-42)75-49(95)23-68/h8-11,31-45,90-91H,2-7,12-28,68H2,1H3,(H2,69,92)(H2,70,93)(H2,71,94)(H,75,95)(H,76,103)(H,77,110)(H,78,105)(H,79,101)(H,80,108)(H,81,111)(H,82,104)(H,83,106)(H,84,109)(H,85,100)(H,86,107)(H,87,102)(H,96,97)(H,98,99)(H,114,115)(H4,72,73,74)/t31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1

Standard InChI Key: DDMGJRKYXSZHDJ-HVKKXNSXSA-N

Molfile:

 
     RDKit          2D

122126  0  0  0  0  0  0  0  0999 V2000
    4.8432   -7.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345   -1.2302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4212   -1.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2964   -0.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2964   -1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0141   -1.6448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7273   -1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4451   -2.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4451   -1.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7273   -0.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0141    0.0089    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1627   -1.2302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8760   -1.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5936   -0.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5936   -1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8760   -2.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1627   -2.8841    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3113   -1.6448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0291   -1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3113    0.0089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0291   -0.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7467   -1.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4600   -1.2302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7467    0.0089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7467    0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2979    0.8380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0157    1.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4600    1.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1777    0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8953    1.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1777    0.0089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0157    2.0772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2979    2.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5848    1.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5848    2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4718    3.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6309    2.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2920    3.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684    6.1338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9830    6.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8121    6.8515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684    7.5647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8670    2.4918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684    3.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3291    3.9807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7393    3.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9830    3.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684    4.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9830    5.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4451    2.4918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7273    2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0141    3.3209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0141    2.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7273    1.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0141    0.8380    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2964    2.0772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4212    2.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345    1.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345    2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4212    3.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345    3.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345    4.5603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8521    3.3209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8521    2.4918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5698    2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2876    3.3209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2876    2.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5698    1.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2876    0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2876    0.0089    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0052   -0.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0052    2.0772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7185    2.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4362    1.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4362    2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7185    3.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4362    3.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4362    4.5603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1538    3.3209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1538    2.4918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8716    2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1538    0.8380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8716    1.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5892    2.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5892    3.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3025    3.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8716    3.7355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5892    0.8380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6740    0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2742   -0.2807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0588   -0.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4807   -0.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3425    1.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8953    0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2282   -1.3462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6130   -1.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5759   -2.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7868   -2.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8285   -1.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2444   -2.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4420   -2.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4584   -3.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1717   -3.2630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3455   -4.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413   -4.3728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304   -4.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1345   -4.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6887   -5.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3039   -5.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0885   -5.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2624   -6.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6471   -6.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8582   -6.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8211   -7.5647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9042   -5.4384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2890   -5.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2430   -7.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4584   -6.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -5.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9161   -6.3210    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6268    2.9788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8886   -0.7830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  5  1  0
  5  4  2  0
  5  6  1  0
  7  6  1  6
  7  9  1  0
  9  8  2  0
  7 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 15  1  0
 15 14  2  0
 13 16  1  1
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 21  1  0
 21 20  2  0
 19 22  1  1
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 27  1  0
 27 26  2  0
 25 28  1  1
 28 29  1  0
 29 30  2  0
 29 31  1  0
 27 32  1  0
 32 33  1  0
 33 35  1  0
 35 34  2  0
 33 36  1  0
 37 32  1  0
 37 38  1  0
 38 36  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 35 43  1  0
 43 44  1  0
 44 46  1  0
 46 45  2  0
 44 47  1  1
 47 48  1  0
 48 49  1  0
 49 39  1  0
 46 50  1  0
 50 51  1  0
 51 53  1  0
 53 52  2  0
 51 54  1  6
 11 55  1  0
 54 55  1  0
 53 56  1  0
 56 57  1  0
 57 59  1  0
 59 58  2  0
 57 60  1  1
 60 61  1  0
 61 62  2  0
 61 63  1  0
 59 64  1  0
 64 65  1  0
 65 67  1  0
 67 66  2  0
 65 68  1  6
 68 69  1  0
 69 70  1  0
 70 71  1  0
 67 72  1  0
 72 73  1  0
 73 75  1  0
 75 74  2  0
 73 76  1  1
 76 77  1  0
 77 78  2  0
 77 79  1  0
 75 80  1  0
 80 81  1  0
 81 83  1  0
 83 82  2  0
 81 84  1  1
 84 85  1  0
 85 86  2  0
 85 87  1  0
 83 88  1  0
 88 89  1  0
 89 91  1  0
 91 90  2  0
 89 92  1  0
 93 88  1  0
 93 94  1  0
 94 92  1  0
 91 95  1  0
 95 96  1  0
 96 98  1  0
 98 97  2  0
 96 99  1  6
 99100  1  0
100101  2  0
100102  1  0
 98103  1  0
103104  1  0
104106  1  0
106105  2  0
104107  1  1
107109  1  0
108109  2  0
109110  1  0
110111  2  0
111112  1  0
112113  2  0
113108  1  0
112114  1  0
106115  1  0
115116  1  0
118  1  1  0
116118  1  6
118117  2  0
116119  1  0
119120  1  0
 17120  1  0
 33121  1  6
 89122  1  6
M  END

Associated Targets(Human)

CHRNA7 Tchem Neuronal acetylcholine receptor protein alpha-7 subunit (3524 Activities)

Discover Target: CHRNA7

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CHRNB4 Tclin Neuronal acetylcholine receptor; alpha3/beta4 (2283 Activities)

Discover Target: CHRNB4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type:	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1787.98	Molecular Weight (Monoisotopic): 1786.5626	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

References

1. Ho TNT, Lee HS, Swaminathan S, Goodwin L, Rai N, Ushay B, Lewis RJ, Rosengren KJ, Conibear AC.. (2021) Posttranslational modifications of α-conotoxins: sulfotyrosine and C-terminal amidation stabilise structures and increase acetylcholine receptor binding., 12 (9.0): [PMID:34671739] [10.1039/D1MD00182E]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source