ID: ALA1808127

Max Phase: Preclinical

Molecular Formula: C25H21N3O3

Molecular Weight: 411.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)[C@H](Cc1ccccc1)N/C=C1\C(=O)N(c2ccccc2)N=C1c1ccccc1

Standard InChI:  InChI=1S/C25H21N3O3/c29-24-21(17-26-22(25(30)31)16-18-10-4-1-5-11-18)23(19-12-6-2-7-13-19)27-28(24)20-14-8-3-9-15-20/h1-15,17,22,26H,16H2,(H,30,31)/b21-17-/t22-/m0/s1

Standard InChI Key:  GGLSUZDCCRHZJV-FQEQIMQSSA-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: 411.46

Molecular Weight (Monoisotopic): 411.1583

AlogP: 3.61

#Rotatable Bonds: 7

Polar Surface Area: 82.00

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.86

CX Basic pKa: 0.72

CX LogP: 4.31

CX LogD: 1.07

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.58

Np Likeness Score: -0.68

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