ID: ALA3087552

Max Phase: Preclinical

Molecular Formula: C16H16N2OS

Molecular Weight: 284.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccc(NC(=S)NC(=O)c2ccccc2)c1C

Standard InChI:  InChI=1S/C16H16N2OS/c1-11-7-6-10-14(12(11)2)17-16(20)18-15(19)13-8-4-3-5-9-13/h3-10H,1-2H3,(H2,17,18,19,20)

Standard InChI Key:  GMQCSFVUKKNJEV-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: 284.38

Molecular Weight (Monoisotopic): 284.0983

AlogP: 3.43

#Rotatable Bonds: 2

Polar Surface Area: 41.13

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.17

CX Basic pKa:

CX LogP: 4.64

CX LogD: 4.64

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.83

Np Likeness Score: -1.95

References

1. Rauf MK, Talib A, Badshah A, Zaib S, Shoaib K, Shahid M, Flörke U, Imtiaz-ud-Din, Iqbal J..  (2013)  Solution-phase microwave assisted parallel synthesis of N,N'-disubstituted thioureas derived from benzoic acid: biological evaluation and molecular docking studies.,  70  [PMID:24185379] [10.1016/j.ejmech.2013.10.012]

Source

Source(1):

• Scientific Literature