ID: ALA1083017

Max Phase: Preclinical

Molecular Formula: C20H18Cl2N2O3S

Molecular Weight: 437.35

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C20H18Cl2N2O3S/c21-17-18-15(28-19(17)22)9-14(23-18)20(27)24-13-8-10-4-1-2-5-11(10)12(13)6-3-7-16(25)26/h1-2,4-5,9,12-13,23H,3,6-8H2,(H,24,27)(H,25,26)/t12-,13-/m1/s1

Standard InChI Key:  XHHPEJRMENXQSF-CHWSQXEVSA-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: 437.35

Molecular Weight (Monoisotopic): 436.0415

AlogP: 5.23

#Rotatable Bonds: 6

Polar Surface Area: 82.19

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.19

CX Basic pKa:

CX LogP: 4.82

CX LogD: 1.77

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.49

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]

Source

Source(1):

• Scientific Literature