ID: ALA1808122

Max Phase: Preclinical

Molecular Formula: C22H19N5O3

Molecular Weight: 401.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)c1c[nH]nc1N/C=C1\C(=O)N(c2ccccc2)N=C1c1ccccc1

Standard InChI:  InChI=1S/C22H19N5O3/c1-2-30-22(29)18-14-24-25-20(18)23-13-17-19(15-9-5-3-6-10-15)26-27(21(17)28)16-11-7-4-8-12-16/h3-14H,2H2,1H3,(H2,23,24,25)/b17-13-

Standard InChI Key:  ZYXWOXKPCHXIGH-LGMDPLHJSA-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: 3.33

#Rotatable Bonds: 6

Polar Surface Area: 99.68

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.76

CX Basic pKa: 2.68

CX LogP: 4.16

CX LogD: 4.16

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.49

Np Likeness Score: -1.26

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