ID: ALA5199128

Max Phase: Preclinical

Molecular Formula: C59H93N19O22S4

Molecular Weight: 1548.77

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](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](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2

Standard InChI:  InChI=1S/C59H93N19O22S4/c1-7-25(4)44-57(98)72-33(45(63)86)20-101-103-23-36-53(94)70-31(18-79)49(90)65-27(6)58(99)77-12-8-10-37(77)54(95)64-26(5)46(87)73-35(22-104-102-21-34(51(92)74-36)66-41(83)17-60)52(93)71-32(19-80)50(91)75-43(24(2)3)56(97)68-28(14-39(61)81)47(88)69-30(15-40(62)82)59(100)78-13-9-11-38(78)55(96)67-29(16-42(84)85)48(89)76-44/h24-38,43-44,79-80H,7-23,60H2,1-6H3,(H2,61,81)(H2,62,82)(H2,63,86)(H,64,95)(H,65,90)(H,66,83)(H,67,96)(H,68,97)(H,69,88)(H,70,94)(H,71,93)(H,72,98)(H,73,87)(H,74,92)(H,75,91)(H,76,89)(H,84,85)/t25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,43-,44-/m0/s1

Standard InChI Key:  GMTJATKXXLKQOB-ZILDUZRQSA-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: 1548.77

Molecular Weight (Monoisotopic): 1547.5625

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