ID: ALA5208831

Max Phase: Preclinical

Molecular Formula: C63H98N24O22S4

Molecular Weight: 1671.89

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](CCCNC(=N)N)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/C63H98N24O22S4/c1-4-27(2)47-60(107)82-37(48(67)95)22-110-112-25-40-57(104)81-36(21-89)54(101)78-33(14-29-19-70-26-72-29)61(108)86-12-6-9-41(86)58(105)73-28(3)49(96)83-39(24-113-111-23-38(55(102)84-40)74-45(92)18-64)56(103)80-35(20-88)53(100)75-30(8-5-11-71-63(68)69)50(97)76-31(15-43(65)90)51(98)79-34(16-44(66)91)62(109)87-13-7-10-42(87)59(106)77-32(17-46(93)94)52(99)85-47/h19,26-28,30-42,47,88-89H,4-18,20-25,64H2,1-3H3,(H2,65,90)(H2,66,91)(H2,67,95)(H,70,72)(H,73,105)(H,74,92)(H,75,100)(H,76,97)(H,77,106)(H,78,101)(H,79,98)(H,80,103)(H,81,104)(H,82,107)(H,83,96)(H,84,102)(H,85,99)(H,93,94)(H4,68,69,71)/t27-,28-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,47-/m0/s1

Standard InChI Key:  GAGFFWNOTAFLIP-DZBIAWNFSA-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: 1671.89

Molecular Weight (Monoisotopic): 1670.6170

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