ID: ALA3087554

Max Phase: Preclinical

Molecular Formula: C15H14N2O2S

Molecular Weight: 286.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(NC(=S)NC(=O)c2ccccc2)c1

Standard InChI:  InChI=1S/C15H14N2O2S/c1-19-13-9-5-8-12(10-13)16-15(20)17-14(18)11-6-3-2-4-7-11/h2-10H,1H3,(H2,16,17,18,20)

Standard InChI Key:  IGLCIYHMAOZULA-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: 286.36

Molecular Weight (Monoisotopic): 286.0776

AlogP: 2.82

#Rotatable Bonds: 3

Polar Surface Area: 50.36

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.11

CX Basic pKa:

CX LogP: 3.45

CX LogD: 3.45

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.85

Np Likeness Score: -1.92

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