ID: ALA2236349

Max Phase: Preclinical

Molecular Formula: C14H10Cl2N2OS

Molecular Weight: 325.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NC(=S)Nc1cc(Cl)ccc1Cl)c1ccccc1

Standard InChI:  InChI=1S/C14H10Cl2N2OS/c15-10-6-7-11(16)12(8-10)17-14(20)18-13(19)9-4-2-1-3-5-9/h1-8H,(H2,17,18,19,20)

Standard InChI Key:  DEWHSBUUMWHCGU-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: 325.22

Molecular Weight (Monoisotopic): 323.9891

AlogP: 4.12

#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: 9.91

CX Basic pKa:

CX LogP: 4.82

CX LogD: 4.82

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.82

Np Likeness Score: -2.30

References

1. Shen W, Fang Y, Tong A, Zhu Q.  (2012)  Synthesis and structureactivity relationship of acylthiourea derivatives as inhibitors of microsomal epoxide hydrolase,  21  (12): [10.1007/s00044-011-9953-1]

2. 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