N-hydroxy-3-(4-((1-p-tolyl-9H-pyrido[3,4-b]indol-3-ylamino)methyl)phenyl)acrylamide

ID: ALA4483460

PubChem CID: 155540741

Max Phase: Preclinical

Molecular Formula: C28H24N4O2

Molecular Weight: 448.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2nc(NCc3ccc(/C=C/C(=O)NO)cc3)cc3c2[nH]c2ccccc23)cc1

Standard InChI:  InChI=1S/C28H24N4O2/c1-18-6-13-21(14-7-18)27-28-23(22-4-2-3-5-24(22)30-28)16-25(31-27)29-17-20-10-8-19(9-11-20)12-15-26(33)32-34/h2-16,30,34H,17H2,1H3,(H,29,31)(H,32,33)/b15-12+

Standard InChI Key:  VNDFLWVLSKDOTM-NTCAYCPXSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4483460

   ---

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: 448.53

Molecular Weight (Monoisotopic): 448.1899

AlogP: 5.82

#Rotatable Bonds: 6

Polar Surface Area: 90.04

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.56

CX Basic pKa: 5.90

CX LogP: 5.56

CX LogD: 5.55

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.15

Np Likeness Score: -0.39

References

1. Ling Y, Gao WJ, Ling C, Liu J, Meng C, Qian J, Liu S, Gan H, Wu H, Tao J, Dai H, Zhang Y..  (2019)  β-Carboline and N-hydroxycinnamamide hybrids as anticancer agents for drug-resistant hepatocellular carcinoma.,  168  [PMID:30851694] [10.1016/j.ejmech.2019.02.054]

Source

Source(1):

• Scientific Literature