ID: ALA1082704

Max Phase: Preclinical

Molecular Formula: C19H16Cl2N2O3S

Molecular Weight: 423.32

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C19H16Cl2N2O3S/c20-16-17-14(27-18(16)21)8-13(22-17)19(26)23-12-7-9-3-1-2-4-10(9)11(12)5-6-15(24)25/h1-4,8,11-12,22H,5-7H2,(H,23,26)(H,24,25)/t11-,12-/m1/s1

Standard InChI Key:  VWQWOWSMPRPFMU-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: 423.32

Molecular Weight (Monoisotopic): 422.0259

AlogP: 4.84

#Rotatable Bonds: 5

Polar Surface Area: 82.19

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.41

CX Basic pKa:

CX LogP: 4.37

CX LogD: 1.49

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.55

Np Likeness Score: -0.16

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]

2. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds,  [10.6019/CHEMBL3301361]

Source

Source(2):

• Scientific Literature
• AstraZeneca Deposited Data