1-(Benzo[d][1,2,3]thiadiazol-6-yl)-3-(2-oxo-2-phenylethyl)-urea

ID: ALA2325183

Chembl Id: CHEMBL2325183

PubChem CID: 70678415

Max Phase: Preclinical

Molecular Formula: C15H12N4O2S

Molecular Weight: 312.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCC(=O)c1ccccc1)Nc1ccc2nnsc2c1

Standard InChI:  InChI=1S/C15H12N4O2S/c20-13(10-4-2-1-3-5-10)9-16-15(21)17-11-6-7-12-14(8-11)22-19-18-12/h1-8H,9H2,(H2,16,17,21)

Standard InChI Key:  PKHSKYFMULMNOC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2325183

   1-(1,2,3-Benzothiadiazol-6-Yl)-3-(2-Oxo-2-Phenylethyl)urea

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

Calculated Properties

Molecular Weight: 312.35

Molecular Weight (Monoisotopic): 312.0681

AlogP: 2.70

#Rotatable Bonds: 4

Polar Surface Area: 83.98

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.06

CX Basic pKa: ┄

CX LogP: 2.40

CX LogD: 2.40

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.73

Np Likeness Score: -1.96

References

1. Liu F, Li F, Ma A, Dobrovetsky E, Dong A, Gao C, Korboukh I, Liu J, Smil D, Brown PJ, Frye SV, Arrowsmith CH, Schapira M, Vedadi M, Jin J..  (2013)  Exploiting an allosteric binding site of PRMT3 yields potent and selective inhibitors.,  56  (5): [PMID:23445220] [10.1021/jm3018332]

Source

Source(1):

• Scientific Literature