ID: ALA1808121

Max Phase: Preclinical

Molecular Formula: C21H18N4O3

Molecular Weight: 374.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1NN=C(c2ccccc2)/C1=C/N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O

Standard InChI:  InChI=1S/C21H18N4O3/c26-20-16(19(24-25-20)13-6-2-1-3-7-13)12-23-18(21(27)28)10-14-11-22-17-9-5-4-8-15(14)17/h1-9,11-12,18,22-23H,10H2,(H,25,26)(H,27,28)/b16-12-/t18-/m0/s1

Standard InChI Key:  BMMPTEIYBGITEW-XOQYZJNISA-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: 374.40

Molecular Weight (Monoisotopic): 374.1379

AlogP: 2.17

#Rotatable Bonds: 6

Polar Surface Area: 106.58

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.19

CX Basic pKa: 3.46

CX LogP: 2.13

CX LogD: -0.59

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.50

Np Likeness Score: -0.36

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