(E)-N-(4-hydroxybiphenyl-3-yl)-3-(2'-((E)-2-(2-methyl-1H-indol-3-yl)vinyl)biphenyl-4-yl)acrylamide

ID: ALA4215385

PubChem CID: 145972544

Max Phase: Preclinical

Molecular Formula: C38H30N2O2

Molecular Weight: 546.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1[nH]c2ccccc2c1/C=C/c1ccccc1-c1ccc(/C=C/C(=O)Nc2cc(-c3ccccc3)ccc2O)cc1

Standard InChI:  InChI=1S/C38H30N2O2/c1-26-32(34-13-7-8-14-35(34)39-26)22-20-29-11-5-6-12-33(29)30-18-15-27(16-19-30)17-24-38(42)40-36-25-31(21-23-37(36)41)28-9-3-2-4-10-28/h2-25,39,41H,1H3,(H,40,42)/b22-20+,24-17+

Standard InChI Key:  NCIRUGSKZNEFAQ-CVPKWZDJSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4215385

   ---

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: 546.67

Molecular Weight (Monoisotopic): 546.2307

AlogP: 9.34

#Rotatable Bonds: 7

Polar Surface Area: 65.12

Molecular Species: NEUTRAL

HBA: 2

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.68

CX Basic pKa: ┄

CX LogP: 9.20

CX LogD: 9.18

Aromatic Rings: 6

Heavy Atoms: 42

QED Weighted: 0.14

Np Likeness Score: -0.29

References

1.  (2016)  7  (12): [10.1039/C6MD00477F]

Source

Source(1):

• Scientific Literature