(E)-5-((1H-indol-3-yl)methylene)-1-(4-bromophenyl)pyrimidine-2,4,6(1H,3H,5H)-trione

ID: ALA4450663

Chembl Id: CHEMBL4450663

PubChem CID: 135414107

Max Phase: Preclinical

Molecular Formula: C19H12BrN3O3

Molecular Weight: 410.23

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C19H12BrN3O3/c20-12-5-7-13(8-6-12)23-18(25)15(17(24)22-19(23)26)9-11-10-21-16-4-2-1-3-14(11)16/h1-10,21H,(H,22,24,26)/b15-9+

Standard InChI Key:  XHDBXRGIKGMDBT-OQLLNIDSSA-N

Alternative Forms

1. Parent:

   

   ALA4450663

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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: 410.23

Molecular Weight (Monoisotopic): 409.0062

AlogP: 3.60

#Rotatable Bonds: 2

Polar Surface Area: 82.27

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.71

CX Basic pKa: ┄

CX LogP: 3.53

CX LogD: 2.79

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.50

Np Likeness Score: -1.15

References

1.  (2012)  Entpd5 inhibitors, 

Source

Source(1):

• Patent Bioactivity Data