Ethyl 9-(4-picolyl)-beta-carboline-3-carboxylate

ID: ALA3608813

Chembl Id: CHEMBL3608813

PubChem CID: 122187133

Max Phase: Preclinical

Molecular Formula: C20H17N3O2

Molecular Weight: 331.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1cc2c3ccccc3n(Cc3ccncc3)c2cn1

Standard InChI:  InChI=1S/C20H17N3O2/c1-2-25-20(24)17-11-16-15-5-3-4-6-18(15)23(19(16)12-22-17)13-14-7-9-21-10-8-14/h3-12H,2,13H2,1H3

Standard InChI Key:  JYSCFBWYTYFPQN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3608813

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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: 331.38

Molecular Weight (Monoisotopic): 331.1321

AlogP: 3.81

#Rotatable Bonds: 4

Polar Surface Area: 57.01

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.50

CX LogP: 3.15

CX LogD: 3.14

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.53

Np Likeness Score: -0.88

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