ID: ALA1082392

Max Phase: Preclinical

Molecular Formula: C19H16Cl2N2O3S2

Molecular Weight: 455.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)CSC[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1

Standard InChI:  InChI=1S/C19H16Cl2N2O3S2/c20-16-17-14(28-18(16)21)6-13(22-17)19(26)23-12-5-9-3-1-2-4-10(9)11(12)7-27-8-15(24)25/h1-4,6,11-12,22H,5,7-8H2,(H,23,26)(H,24,25)/t11-,12-/m1/s1

Standard InChI Key:  PBMXOEGUCUSDDO-VXGBXAGGSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 455.39

Molecular Weight (Monoisotopic): 453.9979

AlogP: 4.79

#Rotatable Bonds: 6

Polar Surface Area: 82.19

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.92

CX Basic pKa:

CX LogP: 4.21

CX LogD: 1.01

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.50

Np Likeness Score: -0.54

References

1. Bennett SN, Campbell AD, Hancock A, Johnstone C, Kenny PW, Pickup A, Plowright AT, Selmi N, Simpson I, Stocker A, Whalley DP, Whittamore PR..  (2010)  Discovery of a series of indan carboxylic acid glycogen phosphorylase inhibitors.,  20  (12): [PMID:20493691] [10.1016/j.bmcl.2010.04.147]

Source

Source(1):

• Scientific Literature