ethyl 4-ethyl-6,7-dimethoxy-1-methyl-9H-pyrido[3,4-b]indole-3-carboxylate

ID: ALA5275690

Chembl Id: CHEMBL5275690

Max Phase: Preclinical

Molecular Formula: C19H22N2O4

Molecular Weight: 342.40

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1nc(C)c2[nH]c3cc(OC)c(OC)cc3c2c1CC

Standard InChI:  InChI=1S/C19H22N2O4/c1-6-11-16-12-8-14(23-4)15(24-5)9-13(12)21-17(16)10(3)20-18(11)19(22)25-7-2/h8-9,21H,6-7H2,1-5H3

Standard InChI Key:  YIJHOBQVCMYCNA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5275690

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 342.40

Molecular Weight (Monoisotopic): 342.1580

AlogP: 3.78

#Rotatable Bonds: 5

Polar Surface Area: 73.44

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.36

CX Basic pKa: 3.79

CX LogP: 3.19

CX LogD: 3.19

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.71

Np Likeness Score: 0.02

References

1. Beato A, Gori A, Boucherle B, Peuchmaur M, Haudecoeur R..  (2021)  β-Carboline as a Privileged Scaffold for Multitarget Strategies in Alzheimer's Disease Therapy.,  64  (3.0): [PMID:33528252] [10.1021/acs.jmedchem.0c01887]

Source

Source(1):

• Scientific Literature