ID: ALA5196112

Max Phase: Preclinical

Molecular Formula: C63H98N22O22S4

Molecular Weight: 1643.88

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@H](CCCCN)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/C63H98N22O22S4/c1-4-28(2)48-61(105)80-38(49(68)93)23-108-110-26-41-58(102)79-37(22-87)55(99)76-34(15-30-20-69-27-70-30)62(106)84-13-7-10-42(84)59(103)71-29(3)50(94)81-40(25-111-109-24-39(56(100)82-41)72-46(90)19-65)57(101)78-36(21-86)54(98)73-31(9-5-6-12-64)51(95)74-32(16-44(66)88)52(96)77-35(17-45(67)89)63(107)85-14-8-11-43(85)60(104)75-33(18-47(91)92)53(97)83-48/h20,27-29,31-43,48,86-87H,4-19,21-26,64-65H2,1-3H3,(H2,66,88)(H2,67,89)(H2,68,93)(H,69,70)(H,71,103)(H,72,90)(H,73,98)(H,74,95)(H,75,104)(H,76,99)(H,77,96)(H,78,101)(H,79,102)(H,80,105)(H,81,94)(H,82,100)(H,83,97)(H,91,92)/t28-,29-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,48-/m0/s1

Standard InChI Key:  JPLCZBDQILWMJJ-KILAJIIASA-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: 1643.88

Molecular Weight (Monoisotopic): 1642.6109

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