SID7968010

ID: ALA1510394

Chembl Id: CHEMBL1510394

PubChem CID: 5309169

Max Phase: Preclinical

Molecular Formula: C20H23N3O4S

Molecular Weight: 401.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(OC)c(CCNC(=O)Cn2sc3nc(C)cc(C)c3c2=O)c1

Standard InChI:  InChI=1S/C20H23N3O4S/c1-12-9-13(2)22-19-18(12)20(25)23(28-19)11-17(24)21-8-7-14-10-15(26-3)5-6-16(14)27-4/h5-6,9-10H,7-8,11H2,1-4H3,(H,21,24)

Standard InChI Key:  RYJAPIBOQYMFQJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1510394

   N-[2-(2,5-dimethoxyphenyl)ethyl]-2-(4,6-dimethyl-3-oxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)acetamide

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: 401.49

Molecular Weight (Monoisotopic): 401.1409

AlogP: 2.45

#Rotatable Bonds: 7

Polar Surface Area: 82.45

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.24

CX LogP: 2.20

CX LogD: 2.20

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.66

Np Likeness Score: -1.02

References

1. PubChem BioAssay data set, 

2.  (2015)  Dimethylarginine dimethylaminohydrolase inhibitors and methods of use thereof, 

3.  (2014)  Dimethylarginine Dimethylaminohydrolase inhibitors and methods of use thereof, 

Source

Source(3):

• PubChem BioAssays
• BindingDB Database
• Patent Bioactivity Data