ID: ALA2385099

Max Phase: Preclinical

Molecular Formula: C15H13ClN2O5S

Molecular Weight: 368.80

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(NS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)c1

Standard InChI:  InChI=1S/C15H13ClN2O5S/c1-22-10-4-2-3-9(5-10)18-24(20,21)14-7-13-12(6-11(14)16)17-15(19)8-23-13/h2-7,18H,8H2,1H3,(H,17,19)

Standard InChI Key:  AEIVNSJTXSKRFO-UHFFFAOYSA-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: 368.80

Molecular Weight (Monoisotopic): 368.0234

AlogP: 2.48

#Rotatable Bonds: 4

Polar Surface Area: 93.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.97

CX Basic pKa:

CX LogP: 1.69

CX LogD: 1.24

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.86

Np Likeness Score: -1.83

References

1. Guo C, Linton A, Jalaie M, Kephart S, Ornelas M, Pairish M, Greasley S, Richardson P, Maegley K, Hickey M, Li J, Wu X, Ji X, Xie Z..  (2013)  Discovery of 2-((1H-benzo[d]imidazol-1-yl)methyl)-4H-pyrido[1,2-a]pyrimidin-4-ones as novel PKM2 activators.,  23  (11): [PMID:23622982] [10.1016/j.bmcl.2013.03.090]

Source

Source(1):

• Scientific Literature