N-(2-(4-nitrophenylamino)ethyl)-4-((1-phenyl-1H-tetrazol-5-ylthio)methyl)benzamide

ID: ALA4436905

Chembl Id: CHEMBL4436905

PubChem CID: 144381586

Max Phase: Preclinical

Molecular Formula: C23H21N7O3S

Molecular Weight: 475.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCCNc1ccc([N+](=O)[O-])cc1)c1ccc(CSc2nnnn2-c2ccccc2)cc1

Standard InChI:  InChI=1S/C23H21N7O3S/c31-22(25-15-14-24-19-10-12-21(13-11-19)30(32)33)18-8-6-17(7-9-18)16-34-23-26-27-28-29(23)20-4-2-1-3-5-20/h1-13,24H,14-16H2,(H,25,31)

Standard InChI Key:  MSKAJFOSUVZZLS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4436905

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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: 475.53

Molecular Weight (Monoisotopic): 475.1427

AlogP: 3.70

#Rotatable Bonds: 10

Polar Surface Area: 127.87

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.33

CX LogP: 4.23

CX LogD: 4.23

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.15

Np Likeness Score: -2.40

References

1.  (2012)  Entpd5 inhibitors, 

Source

Source(1):

• Patent Bioactivity Data