Ethyl 9-(3,4,5-trimethoxybenzyl)-beta-carboline-3-carboxylate

ID: ALA3608810

Chembl Id: CHEMBL3608810

PubChem CID: 122187130

Max Phase: Preclinical

Molecular Formula: C24H24N2O5

Molecular Weight: 420.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1cc2c3ccccc3n(Cc3cc(OC)c(OC)c(OC)c3)c2cn1

Standard InChI:  InChI=1S/C24H24N2O5/c1-5-31-24(27)18-12-17-16-8-6-7-9-19(16)26(20(17)13-25-18)14-15-10-21(28-2)23(30-4)22(11-15)29-3/h6-13H,5,14H2,1-4H3

Standard InChI Key:  BKUHCWHHPADIGP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3608810

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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: 420.47

Molecular Weight (Monoisotopic): 420.1685

AlogP: 4.44

#Rotatable Bonds: 7

Polar Surface Area: 71.81

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.96

CX LogP: 3.89

CX LogD: 3.89

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.41

Np Likeness Score: -0.48

References

1. Chen YF, Lin YC, Chen JP, Chan HC, Hsu MH, Lin HY, Kuo SC, Huang LJ..  (2015)  Synthesis and biological evaluation of novel 3,9-substituted β-carboline derivatives as anticancer agents.,  25  (18): [PMID:26235951] [10.1016/j.bmcl.2015.07.058]

Source

Source(1):

• Scientific Literature