ID: ALA1083642

Max Phase: Preclinical

Molecular Formula: C18H14Cl2N2O4S

Molecular Weight: 425.29

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C18H14Cl2N2O4S/c19-14-15-12(27-17(14)20)6-11(21-15)18(25)22-10-5-8-3-1-2-4-9(8)16(10)26-7-13(23)24/h1-4,6,10,16,21H,5,7H2,(H,22,25)(H,23,24)/t10-,16-/m1/s1

Standard InChI Key:  WUYZDFKSZDFMGV-QLJPJBMISA-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: 425.29

Molecular Weight (Monoisotopic): 424.0051

AlogP: 4.03

#Rotatable Bonds: 5

Polar Surface Area: 91.42

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.80

CX Basic pKa:

CX LogP: 3.64

CX LogD: 0.38

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.58

Np Likeness Score: -0.41

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