SID17505008

ID: ALA1321933

Chembl Id: CHEMBL1321933

PubChem CID: 1075698

Max Phase: Preclinical

Molecular Formula: C14H9Cl2N5OS

Molecular Weight: 366.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(-c2ccncc2)s1

Standard InChI:  InChI=1S/C14H9Cl2N5OS/c15-10-2-1-9(7-11(10)16)18-13(22)19-14-21-20-12(23-14)8-3-5-17-6-4-8/h1-7H,(H2,18,19,21,22)

Standard InChI Key:  VENGYPNOQYXRLX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1321933

   1-(3,4-Dichlorophenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)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: 366.23

Molecular Weight (Monoisotopic): 364.9905

AlogP: 4.55

#Rotatable Bonds: 3

Polar Surface Area: 79.80

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.40

CX Basic pKa: 2.97

CX LogP: 3.59

CX LogD: 2.72

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.71

Np Likeness Score: -2.50

References

1. PubChem BioAssay data set, 

2. Rosenthal AS, Dexheimer TS, Gileadi O, Nguyen GH, Chu WK, Hickson ID, Jadhav A, Simeonov A, Maloney DJ..  (2013)  Synthesis and SAR studies of 5-(pyridin-4-yl)-1,3,4-thiadiazol-2-amine derivatives as potent inhibitors of Bloom helicase.,  23  (20): [PMID:24012121] [10.1016/j.bmcl.2013.08.025]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays