ID: ALA1807416

Max Phase: Preclinical

Molecular Formula: C16H15N5O3

Molecular Weight: 325.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1NN=C(c2ccccc2)/C1=C/N[C@@H](Cc1c[nH]cn1)C(=O)O

Standard InChI:  InChI=1S/C16H15N5O3/c22-15-12(14(20-21-15)10-4-2-1-3-5-10)8-18-13(16(23)24)6-11-7-17-9-19-11/h1-5,7-9,13,18H,6H2,(H,17,19)(H,21,22)(H,23,24)/b12-8-/t13-/m0/s1

Standard InChI Key:  VBIZSOSXLVKQRQ-FSBNRTBOSA-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: 325.33

Molecular Weight (Monoisotopic): 325.1175

AlogP: 0.41

#Rotatable Bonds: 6

Polar Surface Area: 119.47

Molecular Species: ACID

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.84

CX Basic pKa: 6.55

CX LogP: -0.94

CX LogD: -1.82

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.57

Np Likeness Score: -0.39

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