6-oxo-2-(3-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)benzylthio)-4-(thiophen-2-yl)-1,6-dihydropyrimidine-5-carbonitrile

ID: ALA4553502

Chembl Id: CHEMBL4553502

PubChem CID: 137142886

Max Phase: Preclinical

Molecular Formula: C18H11N5O3S2

Molecular Weight: 409.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1c(-c2cccs2)nc(SCc2cccc(-c3noc(=O)[nH]3)c2)[nH]c1=O

Standard InChI:  InChI=1S/C18H11N5O3S2/c19-8-12-14(13-5-2-6-27-13)20-17(22-16(12)24)28-9-10-3-1-4-11(7-10)15-21-18(25)26-23-15/h1-7H,9H2,(H,20,22,24)(H,21,23,25)

Standard InChI Key:  OQVQBVGFAVHLIX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4553502

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 409.45

Molecular Weight (Monoisotopic): 409.0303

AlogP: 3.01

#Rotatable Bonds: 5

Polar Surface Area: 128.43

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.88

CX Basic pKa: ┄

CX LogP: 3.20

CX LogD: 1.81

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.38

Np Likeness Score: -2.28

References

1.  (2017)  Inhibitors of alpha-amino-beta-carboxymuconic acid semialdehyde decarboxylase, 

Source

Source(1):

• Patent Bioactivity Data