ID: ALA5289838

Max Phase: Preclinical

Molecular Formula: C37H34N4Na4O15S4

Molecular Weight: 906.99

Representations

Canonical SMILES:  Cc1ccc(C(=O)Nc2cc([SH](=O)(O)O)cc3ccc([SH](=O)([O-])[O-])cc23)cc1NC(=O)Nc1cc(C(=O)Nc2cc([SH](=O)(O)O)cc3ccc([SH](=O)([O-])[O-])cc23)ccc1C.[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C37H38N4O15S4.4Na/c1-19-3-5-23(35(42)38-33-17-27(59(51,52)53)11-21-7-9-25(15-29(21)33)57(45,46)47)13-31(19)40-37(44)41-32-14-24(6-4-20(32)2)36(43)39-34-18-28(60(54,55)56)12-22-8-10-26(16-30(22)34)58(48,49)50;;;;/h3-18,57-60H,1-2H3,(H,38,42)(H,39,43)(H2,40,41,44)(H2,45,46,47)(H2,48,49,50)(H2,51,52,53)(H2,54,55,56);;;;/q;4*+1/p-4

Standard InChI Key:  ZUVAKAWZWDSJCN-UHFFFAOYSA-J

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: 906.99

Molecular Weight (Monoisotopic): 906.1217

AlogP: 6.04

#Rotatable Bonds: 10

Polar Surface Area: 329.45

Molecular Species: ACID

HBA: 7

HBD: 16

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 5.04

CX Basic pKa:

CX LogP: 2.24

CX LogD: 0.60

Aromatic Rings: 6

Heavy Atoms: 60

QED Weighted: 0.07

Np Likeness Score: -0.52

References

1. Conroy S, Kindon N, Kellam B, Stocks MJ..  (2016)  Drug-like Antagonists of P2Y Receptors-From Lead Identification to Drug Development.,  59  (22): [PMID:27413802] [10.1021/acs.jmedchem.5b01972]

Source

Source(1):

• Scientific Literature