ID: ALA1808126

Max Phase: Preclinical

Molecular Formula: C25H19N5O

Molecular Weight: 405.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1/C(=C\Nc2cc(-c3ccccc3)[nH]n2)C(c2ccccc2)=NN1c1ccccc1

Standard InChI:  InChI=1S/C25H19N5O/c31-25-21(17-26-23-16-22(27-28-23)18-10-4-1-5-11-18)24(19-12-6-2-7-13-19)29-30(25)20-14-8-3-9-15-20/h1-17H,(H2,26,27,28)/b21-17-

Standard InChI Key:  XOPNFJAMBFWENE-FXBPSFAMSA-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: 405.46

Molecular Weight (Monoisotopic): 405.1590

AlogP: 4.82

#Rotatable Bonds: 5

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: 11.13

CX Basic pKa: 3.68

CX LogP: 4.71

CX LogD: 4.71

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: -1.23

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