ID: ALA3342849

Max Phase: Preclinical

Molecular Formula: C25H20ClF3N4O2

Molecular Weight: 500.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C(=O)NCc1ccc(Cl)c(-c2nc3cc(-c4ccc(C(F)(F)F)cc4)ncc3c(=O)[nH]2)c1

Standard InChI:  InChI=1S/C25H20ClF3N4O2/c1-13(2)23(34)31-11-14-3-8-19(26)17(9-14)22-32-21-10-20(30-12-18(21)24(35)33-22)15-4-6-16(7-5-15)25(27,28)29/h3-10,12-13H,11H2,1-2H3,(H,31,34)(H,32,33,35)

Standard InChI Key:  SXZOHBBSSIEDDY-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: 500.91

Molecular Weight (Monoisotopic): 500.1227

AlogP: 5.60

#Rotatable Bonds: 5

Polar Surface Area: 87.74

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.65

CX Basic pKa: 2.03

CX LogP: 5.11

CX LogD: 4.95

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.37

Np Likeness Score: -1.25

References

1. Banerjee A, Pawar MY, Patil S, Yadav PS, Kadam PA, Kattige VG, Deshpande DS, Pednekar PV, Pisat MK, Gharat LA..  (2014)  Development of 2-aryl substituted quinazolin-4(3H)-one, pyrido[4,3-d]pyrimidin-4(3H)-one and pyrido[2,3-d]pyrimidin-4(3H)-one derivatives as microsomal prostaglandin E(2) synthase-1 inhibitors.,  24  (20): [PMID:25260492] [10.1016/j.bmcl.2014.08.056]

Source

Source(1):

• Scientific Literature