ID: ALA5202294

Max Phase: Preclinical

Molecular Formula: C60H92N22O22S4

Molecular Weight: 1601.80

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)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/C60H92N22O22S4/c1-4-25(2)45-58(102)77-35(46(65)90)20-105-107-23-38-55(99)75-33(18-83)51(95)72-30(11-27-17-66-24-67-27)59(103)81-9-5-7-39(81)56(100)68-26(3)47(91)78-37(22-108-106-21-36(53(97)79-38)69-43(87)16-62)54(98)76-34(19-84)52(96)74-32(15-61)50(94)70-28(12-41(63)85)48(92)73-31(13-42(64)86)60(104)82-10-6-8-40(82)57(101)71-29(14-44(88)89)49(93)80-45/h17,24-26,28-40,45,83-84H,4-16,18-23,61-62H2,1-3H3,(H2,63,85)(H2,64,86)(H2,65,90)(H,66,67)(H,68,100)(H,69,87)(H,70,94)(H,71,101)(H,72,95)(H,73,92)(H,74,96)(H,75,99)(H,76,98)(H,77,102)(H,78,91)(H,79,97)(H,80,93)(H,88,89)/t25-,26-,28-,29-,30-,31-,32?,33-,34-,35-,36-,37-,38-,39-,40-,45-/m0/s1

Standard InChI Key:  IBOJBVWWXSOJFR-OROLXEKTSA-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: 1601.80

Molecular Weight (Monoisotopic): 1600.5639

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