ID: ALA5275667

Max Phase: Preclinical

Molecular Formula: C28H25ClN6O

Molecular Weight: 497.00

Representations

Canonical SMILES:  O=C(NCCc1ccccc1)c1cnn2c(-c3ccc(Cl)cc3)nc(NCCc3ccccc3)nc12

Standard InChI:  InChI=1S/C28H25ClN6O/c29-23-13-11-22(12-14-23)25-33-28(31-18-16-21-9-5-2-6-10-21)34-26-24(19-32-35(25)26)27(36)30-17-15-20-7-3-1-4-8-20/h1-14,19H,15-18H2,(H,30,36)(H,31,34)

Standard InChI Key:  XHMWJKANNMHUAS-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: 497.00

Molecular Weight (Monoisotopic): 496.1778

AlogP: 5.07

#Rotatable Bonds: 9

Polar Surface Area: 84.21

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.65

CX Basic pKa: 0.16

CX LogP: 5.85

CX LogD: 5.85

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.30

Np Likeness Score: -1.29

References

1. Marak BN, Dowarah J, Khiangte L, Singh VP..  (2020)  A comprehensive insight on the recent development of Cyclic Dependent Kinase inhibitors as anticancer agents.,  203  [PMID:32707525] [10.1016/j.ejmech.2020.112571]

2. Alizadeh SR, Ebrahimzadeh MA..  (2021)  Pyrazolotriazines: Biological activities, synthetic strategies and recent developments.,  223  [PMID:34147747] [10.1016/j.ejmech.2021.113537]

Source

Source(1):

• Scientific Literature