ID: ALA2418966

Max Phase: Preclinical

Molecular Formula: C11H13NOS

Molecular Weight: 207.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOc1ccc(/C=C/C(N)=S)cc1

Standard InChI:  InChI=1S/C11H13NOS/c1-2-13-10-6-3-9(4-7-10)5-8-11(12)14/h3-8H,2H2,1H3,(H2,12,14)/b8-5+

Standard InChI Key:  IQNQLJCAKLMJNP-VMPITWQZSA-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: 207.30

Molecular Weight (Monoisotopic): 207.0718

AlogP: 2.38

#Rotatable Bonds: 4

Polar Surface Area: 35.25

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.01

CX Basic pKa:

CX LogP: 2.42

CX LogD: 2.42

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.61

Np Likeness Score: -0.64

References

1. Matei L, Bleotu C, Baciu I, Draghici C, Ionita P, Paun A, Chifiriuc MC, Sbarcea A, Zarafu I..  (2013)  Synthesis and bioevaluation of some new isoniazid derivatives.,  21  (17): [PMID:23823011] [10.1016/j.bmc.2013.06.013]

Source

Source(1):

• Scientific Literature