ID: ALA1808124

Max Phase: Preclinical

Molecular Formula: C20H17N5O

Molecular Weight: 343.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(N/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)n[nH]1

Standard InChI:  InChI=1S/C20H17N5O/c1-14-12-18(23-22-14)21-13-17-19(15-8-4-2-5-9-15)24-25(20(17)26)16-10-6-3-7-11-16/h2-13H,1H3,(H2,21,22,23)/b17-13-

Standard InChI Key:  YVEMKKJWGGYNSQ-LGMDPLHJSA-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: 343.39

Molecular Weight (Monoisotopic): 343.1433

AlogP: 3.47

#Rotatable Bonds: 4

Polar Surface Area: 73.38

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.20

CX Basic pKa: 4.20

CX LogP: 3.34

CX LogD: 3.34

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.71

Np Likeness Score: -1.37

References

1. Marković V, Erić S, Stanojković T, Gligorijević N, Aranđelović S, Todorović N, Trifunović S, Manojlović N, Jelić R, Joksović MD..  (2011)  Antiproliferative activity and QSAR studies of a series of new 4-aminomethylidene derivatives of some pyrazol-5-ones.,  21  (15): [PMID:21733686] [10.1016/j.bmcl.2011.06.025]

Source

Source(1):

• Scientific Literature