ID: ALA2041731

Max Phase: Preclinical

Molecular Formula: C16H14N4O2S

Molecular Weight: 326.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  C#CCSc1nnc(CCC)n1N1C(=O)c2ccccc2C1=O

Standard InChI:  InChI=1S/C16H14N4O2S/c1-3-7-13-17-18-16(23-10-4-2)19(13)20-14(21)11-8-5-6-9-12(11)15(20)22/h2,5-6,8-9H,3,7,10H2,1H3

Standard InChI Key:  RRBSGCXOOMEVPF-UHFFFAOYSA-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: 326.38

Molecular Weight (Monoisotopic): 326.0837

AlogP: 1.89

#Rotatable Bonds: 5

Polar Surface Area: 68.09

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.19

CX LogP: 2.06

CX LogD: 2.06

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.48

Np Likeness Score: -1.56

References

1. Zhao PL, Ma WF, Duan AN, Zou M, Yan YC, You WW, Wu SG..  (2012)  One-pot synthesis of novel isoindoline-1,3-dione derivatives bearing 1,2,4-triazole moiety and their preliminary biological evaluation.,  54  [PMID:22809558] [10.1016/j.ejmech.2012.06.041]

Source

Source(1):

• Scientific Literature