ID: ALA1808132

Max Phase: Preclinical

Molecular Formula: C25H21N3O4

Molecular Weight: 427.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)[C@H](Cc1ccc(O)cc1)N/C=C1\C(=O)N(c2ccccc2)N=C1c1ccccc1

Standard InChI:  InChI=1S/C25H21N3O4/c29-20-13-11-17(12-14-20)15-22(25(31)32)26-16-21-23(18-7-3-1-4-8-18)27-28(24(21)30)19-9-5-2-6-10-19/h1-14,16,22,26,29H,15H2,(H,31,32)/b21-16-/t22-/m0/s1

Standard InChI Key:  QQYFDLLHXQGJJM-DYEBDLIZSA-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: 427.46

Molecular Weight (Monoisotopic): 427.1532

AlogP: 3.31

#Rotatable Bonds: 7

Polar Surface Area: 102.23

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.69

CX Basic pKa: 0.63

CX LogP: 4.01

CX LogD: 0.69

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.50

Np Likeness Score: -0.52

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