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

ID: ALA4531392

PubChem CID: 155546275

Max Phase: Preclinical

Molecular Formula: C31H29N3O5

Molecular Weight: 523.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)/C=C/c1cccc(CNc2cc3c([nH]c4ccccc43)c(-c3cc(OC)c(OC)c(OC)c3)n2)c1

Standard InChI:  InChI=1S/C31H29N3O5/c1-36-25-15-21(16-26(37-2)31(25)39-4)29-30-23(22-10-5-6-11-24(22)33-30)17-27(34-29)32-18-20-9-7-8-19(14-20)12-13-28(35)38-3/h5-17,33H,18H2,1-4H3,(H,32,34)/b13-12+

Standard InChI Key:  BXGJVCUGBLLDEY-OUKQBFOZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4531392

   ---

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: 523.59

Molecular Weight (Monoisotopic): 523.2107

AlogP: 6.21

#Rotatable Bonds: 9

Polar Surface Area: 94.70

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.76

CX LogP: 5.77

CX LogD: 5.76

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.18

Np Likeness Score: -0.03

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