ID: ALA2386924

Max Phase: Preclinical

Molecular Formula: C20H14N4OS

Molecular Weight: 358.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1cc(Cn2cnc3ccccc32)nc2scc(-c3ccccc3)n12

Standard InChI:  InChI=1S/C20H14N4OS/c25-19-10-15(11-23-13-21-16-8-4-5-9-17(16)23)22-20-24(19)18(12-26-20)14-6-2-1-3-7-14/h1-10,12-13H,11H2

Standard InChI Key:  IBUCPLUCFPXMJM-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: 358.43

Molecular Weight (Monoisotopic): 358.0888

AlogP: 3.82

#Rotatable Bonds: 3

Polar Surface Area: 52.19

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.57

CX LogP: 3.34

CX LogD: 3.34

Aromatic Rings: 5

Heavy Atoms: 26

QED Weighted: 0.49

Np Likeness Score: -1.90

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