ID: ALA1808123

Max Phase: Preclinical

Molecular Formula: C23H17N5O2

Molecular Weight: 395.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1/C(=C\Nc2cc(-c3ccco3)[nH]n2)C(c2ccccc2)=NN1c1ccccc1

Standard InChI:  InChI=1S/C23H17N5O2/c29-23-18(15-24-21-14-19(25-26-21)20-12-7-13-30-20)22(16-8-3-1-4-9-16)27-28(23)17-10-5-2-6-11-17/h1-15H,(H2,24,25,26)/b18-15-

Standard InChI Key:  DXZPEXCGZMCUFX-SDXDJHTJSA-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: 395.42

Molecular Weight (Monoisotopic): 395.1382

AlogP: 4.42

#Rotatable Bonds: 5

Polar Surface Area: 86.52

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.07

CX Basic pKa: 3.08

CX LogP: 3.77

CX LogD: 3.77

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.49

Np Likeness Score: -1.49

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