N-(4-(N-benzyl-2,4-dihydroxybenzamido)phenyl)-1H-indole-2-carboxamide

ID: ALA3733038

PubChem CID: 127036122

Max Phase: Preclinical

Molecular Formula: C29H23N3O4

Molecular Weight: 477.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1)c1cc2ccccc2[nH]1

Standard InChI:  InChI=1S/C29H23N3O4/c33-23-14-15-24(27(34)17-23)29(36)32(18-19-6-2-1-3-7-19)22-12-10-21(11-13-22)30-28(35)26-16-20-8-4-5-9-25(20)31-26/h1-17,31,33-34H,18H2,(H,30,35)

Standard InChI Key:  QUJATYWVTVFYGI-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3733038

   ---

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: 477.52

Molecular Weight (Monoisotopic): 477.1689

AlogP: 5.68

#Rotatable Bonds: 6

Polar Surface Area: 105.66

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.83

CX Basic pKa: ┄

CX LogP: 5.16

CX LogD: 5.02

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.25

Np Likeness Score: -1.11

References

1.  (2015)  Resorcinol n-aryl amide compounds, for use as pyruvate dehydrogenase kinase inhibitors, 

Source

Source(1):

• Patent Bioactivity Data