(3S,6R,9S,12S,15S,18S,21S,24S,27S,30R,35R,38S,41S,46aS,49R)-41-((1H-imidazol-5-yl)methyl)-15,18-bis(2-amino-2-oxoethyl)-21-(3-amino-3-oxopropyl)-49-(2-(2-aminoacetamido)acetamido)-24-(carboxymethyl)-38-(hydroxymethyl)-3,9,12-trimethyl-1,4,7,10,13,16,19,22,25,28,36,39,42,48-tetradecaoxo-27-(4-(sulfooxy)benzyl)dotetracontahydro-1H,34H-35,6-(epiminopropanodithiomethano)pyrrolo[2,1-h1][1,2]dithia[5,8,11,14,17,20,23,26,29,32,35,38,41]tridecaazacyclotetratetracontine-30-carboxylic acid

ID: ALA5206084

PubChem CID: 168297618

Max Phase: Preclinical

Molecular Formula: C65H92N22O28S5

Molecular Weight: 1789.91

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CNC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(OS(=O)(=O)O)cc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=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](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2

Standard InChI: InChI=1S/C65H92N22O28S5/c1-27-51(96)73-28(2)52(97)78-35(15-46(68)90)57(102)80-36(16-47(69)91)56(101)77-33(10-11-45(67)89)54(99)81-37(17-50(94)95)58(103)79-34(13-30-6-8-32(9-7-30)115-120(112,113)114)55(100)86-43(65(110)111)25-119-118-24-42-62(107)83-39(21-88)59(104)82-38(14-31-19-70-26-72-31)64(109)87-12-4-5-44(87)63(108)75-29(3)53(98)84-41(60(105)74-27)23-117-116-22-40(61(106)85-42)76-49(93)20-71-48(92)18-66/h6-9,19,26-29,33-44,88H,4-5,10-18,20-25,66H2,1-3H3,(H2,67,89)(H2,68,90)(H2,69,91)(H,70,72)(H,71,92)(H,73,96)(H,74,105)(H,75,108)(H,76,93)(H,77,101)(H,78,97)(H,79,103)(H,80,102)(H,81,99)(H,82,104)(H,83,107)(H,84,98)(H,85,106)(H,86,100)(H,94,95)(H,110,111)(H,112,113,114)/t27-,28-,29-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1

Standard InChI Key: MPFJFOUVNFZUOV-AOALLVCUSA-N

Molfile:

 
     RDKit          2D

121125  0  0  0  0  0  0  0  0999 V2000
    0.1214    0.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1214    0.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5659    1.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994    0.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869    1.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869    2.1312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203    0.8937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4078    1.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4078    2.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203    2.5437    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203    3.3687    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4078    3.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4078    4.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203    5.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203    5.8437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869    4.6062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994    5.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994    5.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5659    4.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5659    3.7812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1214    5.0187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    4.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    3.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5880    5.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5880    5.8437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2755    4.6062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2755    3.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5880    3.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5880    2.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2755    2.1312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    2.1312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0089    3.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6964    3.7812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0089    2.5437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6964    2.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4297    2.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630    2.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630    1.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8505    2.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6964    1.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0089    0.8937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4297    0.8937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4297    0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6964   -0.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6964   -1.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0089   -1.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2755   -1.1687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0089   -2.4062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -0.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8505    0.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -1.1687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8505   -1.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5839   -1.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2714   -1.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2714   -2.4062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0047   -1.1687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8505   -2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -2.8187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5839   -2.8187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5839   -3.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2714   -4.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0047   -3.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0047   -2.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7380   -2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4255   -2.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4255   -3.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7380   -4.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1588   -2.4062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3691   -1.6217    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1535   -1.8319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5569   -1.6217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9622   -0.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8505   -4.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -3.6437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8505   -4.8812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -5.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4297   -4.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6964   -5.2937    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2953   -0.3437    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5618    0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5618    0.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2953    1.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2953    2.1312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9828    0.8937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7160    1.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4494    0.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4494    0.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7160    2.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9828    2.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4494    2.5437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4494    3.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1369    3.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8703    3.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6035    3.7353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1535    3.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7410    2.4062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9619    2.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7160    3.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9828    3.3687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7160    4.6062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3119    5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9910    5.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1660    5.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9828    5.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2953    4.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2953    3.7812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5618    5.0187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2869    5.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6994    6.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4619    5.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0494    6.5312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1410    5.0187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3002    5.5106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8743    1.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1410    0.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1410    0.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -6.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8505   -6.5312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4297   -6.5312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    1.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5880    0.8937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  0
 13 12  1  6
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  6
 28 29  1  0
 29 30  1  0
 29 31  2  0
 27 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  1
 36 37  1  0
 37 38  1  0
 37 39  2  0
 35 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  6
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 43 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  1
 53 54  1  0
 54 55  1  0
 54 56  2  0
 52 57  1  0
 57 58  2  0
 59 57  1  0
 59 60  1  0
 60 61  1  1
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 62  2  0
 65 68  1  0
 68 69  1  0
 69 70  1  0
 69 71  2  0
 72 69  2  0
 60 73  1  0
 73 74  2  0
 75 73  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 79 78  1  0
 80 79  1  0
 81 80  1  1
 81 82  1  0
 82 83  2  0
 82 84  1  0
 84 85  1  0
 85 86  1  1
 86 87  1  0
 85 88  1  0
 88 89  2  0
 88 90  1  0
 90 91  1  0
 91 92  1  1
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  2  0
 96 97  1  0
 97 93  2  0
 91 98  1  0
 98 99  2  0
 98100  1  0
101100  1  0
101102  1  0
102103  1  0
104103  1  0
100104  1  0
104105  1  0
105106  2  0
105107  1  0
107108  1  0
108109  1  1
108110  1  0
110111  2  0
110112  1  0
112 13  1  0
104113  1  6
114 81  1  0
115114  1  0
  8115  1  0
115116  2  0
 76117  1  6
117118  2  0
117119  1  0
120  2  1  0
121120  1  0
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: 1789.91	Molecular Weight (Monoisotopic): 1788.5055	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