NA

ID: ALA4538537

PubChem CID: 155549040

Max Phase: Preclinical

Molecular Formula: C65H99N23O20S4

Molecular Weight: 1650.92

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(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/C65H99N23O20S4/c1-29(2)14-35-54(97)83-41(51(69)94)23-109-111-26-44-60(103)81-39(21-89)56(99)80-38(16-33-20-71-28-73-33)65(108)87-12-6-8-45(87)61(104)74-31(5)52(95)84-43(25-112-110-24-42(58(101)85-44)75-49(93)18-66)59(102)82-40(22-90)57(100)86-50(30(3)4)63(106)78-36(17-48(68)92)55(98)79-37(15-32-19-70-27-72-32)64(107)88-13-7-9-46(88)62(105)76-34(53(96)77-35)10-11-47(67)91/h19-20,27-31,34-46,50,89-90H,6-18,21-26,66H2,1-5H3,(H2,67,91)(H2,68,92)(H2,69,94)(H,70,72)(H,71,73)(H,74,104)(H,75,93)(H,76,105)(H,77,96)(H,78,106)(H,79,98)(H,80,99)(H,81,103)(H,82,102)(H,83,97)(H,84,95)(H,85,101)(H,86,100)/t31-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,50-/m0/s1

Standard InChI Key: MFMVYBPYDSNLTE-LWMCYQQMSA-N

Molfile:

 
     RDKit          2D

112117  0  0  0  0  0  0  0  0999 V2000
   12.2242   -4.1285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4371   -4.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1316   -4.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9680   -5.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2735   -5.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1851   -6.0015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8796   -6.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3528   -5.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0924   -6.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6233   -7.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7869   -6.9693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2602   -6.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0432   -5.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9547   -6.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4281   -6.0597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1225   -6.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3396   -6.8832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5959   -5.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4434   -4.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0604   -4.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5831   -5.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2971   -5.7581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6550   -6.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2971   -6.9837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3585   -6.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7124   -5.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4201   -5.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8395   -5.1872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5105   -5.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5105   -6.1161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8395   -6.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7124   -6.9837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3585   -7.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6550   -7.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7124   -8.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4201   -8.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7740   -7.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4817   -7.5966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4201   -6.9837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3585   -8.8264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7124   -9.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4201   -9.4351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3585  -10.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6550  -10.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2971  -10.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2971   -9.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7124  -10.6608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3585  -11.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6550  -11.2778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7124  -11.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4201  -11.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7740  -11.2778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3586  -12.4993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7124  -13.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4201  -13.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3586  -13.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7124  -14.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6551  -13.7291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2971  -13.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6550  -12.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5894  -13.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2356  -13.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2355  -12.4993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5279  -12.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1741  -13.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1741  -11.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4642  -11.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9373  -10.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3245  -11.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4686  -11.8137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9953  -12.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2166  -13.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3050  -12.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8276  -12.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0488  -13.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7240  -13.6114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7240  -14.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0488  -14.5362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6335  -13.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0880  -11.5171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3935  -11.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9202  -11.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1723  -10.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6497  -10.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3400  -10.3193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4860  -10.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0086  -11.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2257  -11.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3182  -10.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0970  -10.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6198   -9.7302    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8450  -11.4590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1505  -11.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9292  -10.6397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6772  -11.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9827  -11.6894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5094  -12.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8190  -12.0680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7306  -12.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2574  -13.4141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6286   -5.7079    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6708  -12.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7076  -15.6742    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8712  -15.6599    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5939   -7.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9447   -7.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153   -7.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5566   -7.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5660   -6.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6491   -7.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9999   -8.4253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0027   -7.2052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  2  0
  4  2  1  0
  4  5  1  1
  6  4  1  0
  7  6  1  0
  7  8  2  0
  9  7  1  0
  9 10  1  0
  9 11  1  1
 12 11  1  0
 12 13  2  0
 14 12  1  0
 15 14  1  0
 16 15  1  0
 16 17  2  0
 18 16  1  6
 18 19  1  0
 20 19  1  0
 21 20  1  0
 21 22  1  0
 22 18  1  0
 23 22  1  0
 23 24  2  0
 25 23  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 27  2  0
 25 32  1  6
 33 32  1  0
 33 34  2  0
 35 33  1  0
 35 36  1  6
 36 37  1  0
 37 38  1  0
 37 39  2  0
 40 35  1  0
 41 40  1  0
 41 42  2  0
 43 41  1  0
 43 44  1  1
 44 45  1  0
 44 46  1  0
 47 43  1  0
 48 47  1  0
 48 49  2  0
 50 48  1  0
 50 51  1  6
 51 52  1  0
 53 50  1  0
 54 53  1  0
 54 55  2  0
 56 54  1  0
 56 57  1  0
 56 58  1  6
 59 58  1  0
 59 60  2  0
 61 59  1  0
 61 62  1  6
 63 61  1  0
 64 63  1  0
 64 65  2  0
 66 64  1  1
 66 67  1  0
 68 67  1  0
 69 68  1  0
 69 70  1  0
 70 66  1  0
 71 70  1  0
 71 72  2  0
 73 71  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  2  0
 78 79  1  0
 79 75  2  0
 73 80  1  6
 81 80  1  0
 81 82  2  0
 83 81  1  0
 83 84  1  0
 84 85  1  0
 83 86  1  1
 87 86  1  0
 87 88  2  0
 89 87  1  0
 89 90  1  0
 90 91  1  0
 89 92  1  1
 93 92  1  0
 93 94  2  0
 95 93  1  0
 95 96  1  6
 97 96  1  0
 97 98  2  0
 99 97  1  0
100 99  1  0
  5101  1  0
 95102  1  0
 57103  1  0
102104  1  0
104103  1  0
 91101  1  0
 14105  1  1
105106  1  0
 10107  1  0
107108  1  0
107109  1  0
106110  1  0
110111  2  0
110112  1  0
M  END

Associated Targets(non-human)

Chrna3 Neuronal acetylcholine receptor; alpha3/beta2 (421 Activities)

Discover Target: Chrna3

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

Chrna3 Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (315 Activities)

Discover Target: Chrna3

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: Unknown	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: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1650.92	Molecular Weight (Monoisotopic): 1649.6320	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. Hone AJ, Fisher F, Christensen S, Gajewiak J, Larkin D, Whiteaker P, McIntosh JM.. (2019) PeIA-5466: A Novel Peptide Antagonist Containing Non-natural Amino Acids That Selectively Targets α3β2 Nicotinic Acetylcholine Receptors., 62 (13): [PMID:31194549] [10.1021/acs.jmedchem.9b00566]
2. Hone AJ, Kaas Q, Kearns I, Hararah F, Gajewiak J, Christensen S, Craik DJ, McIntosh JM.. (2021) Computational and Functional Mapping of Human and Rat α6β4 Nicotinic Acetylcholine Receptors Reveals Species-Specific Ligand-Binding Motifs., 64 (3.0): [PMID:33523678] [10.1021/acs.jmedchem.0c01973]

NA

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source