ID: ALA5202012

Max Phase: Preclinical

Molecular Formula: C62H95N21O21S4

Molecular Weight: 1598.84

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](C(C)C)NC(=O)[C@H](C)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/C62H95N21O21S4/c1-7-27(4)47-60(102)77-36(48(66)90)21-105-107-24-39-56(98)76-35(20-84)53(95)74-33(14-30-19-67-25-68-30)61(103)82-12-8-10-40(82)57(99)70-28(5)49(91)78-38(23-108-106-22-37(55(97)79-39)71-44(87)18-63)54(96)69-29(6)50(92)80-46(26(2)3)59(101)73-31(15-42(64)85)51(93)75-34(16-43(65)86)62(104)83-13-9-11-41(83)58(100)72-32(17-45(88)89)52(94)81-47/h19,25-29,31-41,46-47,84H,7-18,20-24,63H2,1-6H3,(H2,64,85)(H2,65,86)(H2,66,90)(H,67,68)(H,69,96)(H,70,99)(H,71,87)(H,72,100)(H,73,101)(H,74,95)(H,75,93)(H,76,98)(H,77,102)(H,78,91)(H,79,97)(H,80,92)(H,81,94)(H,88,89)/t27-,28-,29-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,46-,47-/m0/s1

Standard InChI Key:  QFYXLRONNXEUPA-SNMSSADUSA-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: 1598.84

Molecular Weight (Monoisotopic): 1597.5894

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