ID: ALA3087544

Max Phase: Preclinical

Molecular Formula: C14H11ClN2OS

Molecular Weight: 290.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NC(=S)Nc1cccc(Cl)c1)c1ccccc1

Standard InChI:  InChI=1S/C14H11ClN2OS/c15-11-7-4-8-12(9-11)16-14(19)17-13(18)10-5-2-1-3-6-10/h1-9H,(H2,16,17,18,19)

Standard InChI Key:  JDYWSTPUOHTVLB-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: 290.78

Molecular Weight (Monoisotopic): 290.0281

AlogP: 3.47

#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: 10.04

CX Basic pKa:

CX LogP: 4.21

CX LogD: 4.21

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.83

Np Likeness Score: -2.24

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