ID: ALA1808125

Max Phase: Preclinical

Molecular Formula: C19H15N5O

Molecular Weight: 329.36

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C19H15N5O/c25-19-16(13-20-17-11-12-21-22-17)18(14-7-3-1-4-8-14)23-24(19)15-9-5-2-6-10-15/h1-13H,(H2,20,21,22)/b16-13-

Standard InChI Key:  WWWOXRYQWXPRGG-SSZFMOIBSA-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: 329.36

Molecular Weight (Monoisotopic): 329.1277

AlogP: 3.16

#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: 11.17

CX Basic pKa: 3.76

CX LogP: 3.15

CX LogD: 3.14

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.72

Np Likeness Score: -1.51

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