ID: ALA1808129

Max Phase: Preclinical

Molecular Formula: C21H21N3O3S

Molecular Weight: 395.48

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C21H21N3O3S/c1-28-13-12-18(21(26)27)22-14-17-19(15-8-4-2-5-9-15)23-24(20(17)25)16-10-6-3-7-11-16/h2-11,14,18,22H,12-13H2,1H3,(H,26,27)/b17-14-/t18-/m0/s1

Standard InChI Key:  CNJOAHSUBKLLBC-DNKLCNGGSA-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: 395.48

Molecular Weight (Monoisotopic): 395.1304

AlogP: 3.12

#Rotatable Bonds: 8

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: 3.81

CX Basic pKa: 0.72

CX LogP: 3.31

CX LogD: 0.05

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.67

Np Likeness Score: -0.98

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