N-hydroxy-3-(3-((1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-ylamino)methyl)phenyl)acrylamide

ID: ALA4461441

Chembl Id: CHEMBL4461441

PubChem CID: 155528706

Max Phase: Preclinical

Molecular Formula: C30H28N4O5

Molecular Weight: 524.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(-c2nc(NCc3cccc(/C=C/C(=O)NO)c3)cc3c2[nH]c2ccccc23)cc(OC)c1OC

Standard InChI:  InChI=1S/C30H28N4O5/c1-37-24-14-20(15-25(38-2)30(24)39-3)28-29-22(21-9-4-5-10-23(21)32-29)16-26(33-28)31-17-19-8-6-7-18(13-19)11-12-27(35)34-36/h4-16,32,36H,17H2,1-3H3,(H,31,33)(H,34,35)/b12-11+

Standard InChI Key:  IVSCKYBGQGPVDS-VAWYXSNFSA-N

Alternative Forms

1. Parent:

   

   ALA4461441

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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: 524.58

Molecular Weight (Monoisotopic): 524.2060

AlogP: 5.54

#Rotatable Bonds: 9

Polar Surface Area: 117.73

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.56

CX Basic pKa: 5.76

CX LogP: 4.58

CX LogD: 4.56

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.11

Np Likeness Score: -0.10

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