ID: ALA1808133

Max Phase: Preclinical

Molecular Formula: C22H19N5O3

Molecular Weight: 401.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)[C@H](Cc1c[nH]cn1)N/C=C1\C(=O)N(c2ccccc2)N=C1c1ccccc1

Standard InChI:  InChI=1S/C22H19N5O3/c28-21-18(13-24-19(22(29)30)11-16-12-23-14-25-16)20(15-7-3-1-4-8-15)26-27(21)17-9-5-2-6-10-17/h1-10,12-14,19,24H,11H2,(H,23,25)(H,29,30)/b18-13-/t19-/m0/s1

Standard InChI Key:  NFDVZKJSIOYWNT-LJLZWOEMSA-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: 401.43

Molecular Weight (Monoisotopic): 401.1488

AlogP: 2.33

#Rotatable Bonds: 7

Polar Surface Area: 110.68

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.60

CX Basic pKa: 6.55

CX LogP: 0.94

CX LogD: 0.06

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.53

Np Likeness Score: -0.69

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