ID: ALA5291341

Max Phase: Preclinical

Molecular Formula: C24H17ClN6O

Molecular Weight: 440.89

Representations

Canonical SMILES:  O=C(Nc1ccc(Cl)cc1)c1ccc(Nc2ncnc3c2cnn3-c2ccccc2)cc1

Standard InChI:  InChI=1S/C24H17ClN6O/c25-17-8-12-19(13-9-17)30-24(32)16-6-10-18(11-7-16)29-22-21-14-28-31(23(21)27-15-26-22)20-4-2-1-3-5-20/h1-15H,(H,30,32)(H,26,27,29)

Standard InChI Key:  CXNKJLBMRIQJSZ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 440.89

Molecular Weight (Monoisotopic): 440.1152

AlogP: 5.46

#Rotatable Bonds: 5

Polar Surface Area: 84.73

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.83

CX LogP: 5.25

CX LogD: 5.25

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.38

Np Likeness Score: -1.93

References

1. Sharma S, Kumar D, Singh G, Monga V, Kumar B..  (2020)  Recent advancements in the development of heterocyclic anti-inflammatory agents.,  200  [PMID:32485533] [10.1016/j.ejmech.2020.112438]

Source

Source(1):

• Scientific Literature