ID: ALA3087543

Max Phase: Preclinical

Molecular Formula: C14H11ClN2OS

Molecular Weight: 290.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NC(=S)Nc1ccccc1Cl)c1ccccc1

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

Standard InChI Key:  XMAAUITXMKFGNA-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: -2.11

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]

2. Xiao S, Wei L, Hong Z, Rao L, Ren Y, Wan J, Feng L..  (2019)  Design, synthesis and algicides activities of thiourea derivatives as the novel scaffold aldolase inhibitors.,  27  (5): [PMID:30711311] [10.1016/j.bmc.2019.01.023]

Source

Source(1):

• Scientific Literature