ID: ALA1808130

Max Phase: Preclinical

Molecular Formula: C20H19N3O3S

Molecular Weight: 381.46

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C20H19N3O3S/c1-27-13-17(20(25)26)21-12-16-18(14-8-4-2-5-9-14)22-23(19(16)24)15-10-6-3-7-11-15/h2-12,17,21H,13H2,1H3,(H,25,26)/b16-12-/t17-/m0/s1

Standard InChI Key:  KBLIKHPFWXRYOE-WBILKINKSA-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: 381.46

Molecular Weight (Monoisotopic): 381.1147

AlogP: 2.73

#Rotatable Bonds: 7

Polar Surface Area: 82.00

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.74

CX Basic pKa: 0.67

CX LogP: 3.09

CX LogD: -0.20

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.72

Np Likeness Score: -0.86

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