ID: ALA5197395

Max Phase: Preclinical

Molecular Formula: C60H93N23O21S4

Molecular Weight: 1600.81

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)C(CN)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)NC(CN)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/C60H93N23O21S4/c1-4-25(2)45-58(102)78-35(46(66)90)20-105-107-23-38-54(98)76-33(16-62)51(95)73-30(11-27-18-67-24-68-27)59(103)82-9-5-7-39(82)56(100)69-26(3)47(91)79-37(22-108-106-21-36(53(97)80-38)70-43(87)17-63)55(99)77-34(19-84)52(96)75-32(15-61)50(94)71-28(12-41(64)85)48(92)74-31(13-42(65)86)60(104)83-10-6-8-40(83)57(101)72-29(14-44(88)89)49(93)81-45/h18,24-26,28-40,45,84H,4-17,19-23,61-63H2,1-3H3,(H2,64,85)(H2,65,86)(H2,66,90)(H,67,68)(H,69,100)(H,70,87)(H,71,94)(H,72,101)(H,73,95)(H,74,92)(H,75,96)(H,76,98)(H,77,99)(H,78,102)(H,79,91)(H,80,97)(H,81,93)(H,88,89)/t25-,26-,28-,29-,30-,31-,32?,33?,34-,35-,36-,37-,38-,39-,40-,45-/m0/s1

Standard InChI Key:  OUDUDTWEQDLHHC-MGIQRFNBSA-N

Molecule Features

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

Properties

Molecular Weight: 1600.81

Molecular Weight (Monoisotopic): 1599.5799

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. Liang J, Tae HS, Zhao Z, Li X, Zhang J, Chen S, Jiang T, Adams DJ, Yu R..  (2022)  Mechanism of Action and Structure-Activity Relationship of α-Conotoxin Mr1.1 at the Human α9α10 Nicotinic Acetylcholine Receptor.,  65  (24.0): [PMID:36137181] [10.1021/acs.jmedchem.2c00494]

Source

Source(1):

• Scientific Literature