ID: ALA1808131

Max Phase: Preclinical

Molecular Formula: C19H17N3O4

Molecular Weight: 351.36

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C19H17N3O4/c23-12-16(19(25)26)20-11-15-17(13-7-3-1-4-8-13)21-22(18(15)24)14-9-5-2-6-10-14/h1-11,16,20,23H,12H2,(H,25,26)/b15-11-/t16-/m0/s1

Standard InChI Key:  PCYQPSMHVGKFER-QZFKAFNDSA-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: 351.36

Molecular Weight (Monoisotopic): 351.1219

AlogP: 1.36

#Rotatable Bonds: 6

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: 3.60

CX Basic pKa: 0.57

CX LogP: 1.61

CX LogD: -1.73

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.68

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