ID: ALA5206210

Max Phase: Preclinical

Molecular Formula: C64H96N22O21S4

Molecular Weight: 1637.87

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)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/C64H96N22O21S4/c1-6-29(4)49-62(105)80-39(50(67)93)22-108-110-25-42-58(101)78-37(20-87)54(97)77-36(14-32-19-69-27-71-32)64(107)85-11-7-9-43(85)59(102)72-30(5)51(94)81-41(24-111-109-23-40(56(99)82-42)73-46(90)17-65)57(100)79-38(21-88)55(98)83-48(28(2)3)61(104)75-33(15-45(66)89)52(95)76-35(13-31-18-68-26-70-31)63(106)86-12-8-10-44(86)60(103)74-34(16-47(91)92)53(96)84-49/h18-19,26-30,33-44,48-49,87-88H,6-17,20-25,65H2,1-5H3,(H2,66,89)(H2,67,93)(H,68,70)(H,69,71)(H,72,102)(H,73,90)(H,74,103)(H,75,104)(H,76,95)(H,77,97)(H,78,101)(H,79,100)(H,80,105)(H,81,94)(H,82,99)(H,83,98)(H,84,96)(H,91,92)/t29-,30-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,48-,49-/m0/s1

Standard InChI Key:  PGCYEFWMZALOQR-VNWOTCOLSA-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: 1637.87

Molecular Weight (Monoisotopic): 1636.6003

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