ID: ALA3214192

Max Phase: Preclinical

Molecular Formula: C25H22N4O5

Molecular Weight: 458.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1NC(=O)c1cc2c(CO)cnc(C)c2o/c1=N\c1cccc(C(N)=O)c1

Standard InChI:  InChI=1S/C25H22N4O5/c1-14-22-18(16(13-30)12-27-14)11-19(24(32)29-20-8-3-4-9-21(20)33-2)25(34-22)28-17-7-5-6-15(10-17)23(26)31/h3-12,30H,13H2,1-2H3,(H2,26,31)(H,29,32)/b28-25-

Standard InChI Key:  PEQMQASAJIFCKJ-FVDSYPCUSA-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: 458.47

Molecular Weight (Monoisotopic): 458.1590

AlogP: 3.22

#Rotatable Bonds: 6

Polar Surface Area: 140.04

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.94

CX Basic pKa: 4.60

CX LogP: 1.81

CX LogD: 1.81

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.41

Np Likeness Score: -1.25

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays