N-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-3-(5-nitro-1,3-dioxoisoindolin-2-yl)benzamide

ID: ALA4449033

Chembl Id: CHEMBL4449033

PubChem CID: 5220095

Max Phase: Preclinical

Molecular Formula: C19H11N5O7

Molecular Weight: 421.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1c[nH]c(=O)[nH]c1=O)c1cccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1

Standard InChI:  InChI=1S/C19H11N5O7/c25-15(21-14-8-20-19(29)22-16(14)26)9-2-1-3-10(6-9)23-17(27)12-5-4-11(24(30)31)7-13(12)18(23)28/h1-8H,(H,21,25)(H2,20,22,26,29)

Standard InChI Key:  HZHLYIAIWVWMDB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4449033

   N-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-3-(5-nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzamide

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: 421.33

Molecular Weight (Monoisotopic): 421.0658

AlogP: 1.02

#Rotatable Bonds: 4

Polar Surface Area: 175.34

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.04

CX Basic pKa: ┄

CX LogP: 0.48

CX LogD: 0.39

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.32

Np Likeness Score: -1.68

References

1.  (2012)  Entpd5 inhibitors, 

Source

Source(1):

• Patent Bioactivity Data