1-[(3,4-dimethoxyphenyl)methyl]-5-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

ID: ALA5279881

Chembl Id: CHEMBL5279881

Max Phase: Preclinical

Molecular Formula: C22H26N2O2

Molecular Weight: 350.46

Names and Identifiers

Canonical SMILES:  CCc1cccc2[nH]c3c(c12)CCNC3Cc1ccc(OC)c(OC)c1

Standard InChI:  InChI=1S/C22H26N2O2/c1-4-15-6-5-7-17-21(15)16-10-11-23-18(22(16)24-17)12-14-8-9-19(25-2)20(13-14)26-3/h5-9,13,18,23-24H,4,10-12H2,1-3H3

Standard InChI Key:  WDTSATDFWHUGLE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5279881

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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: 350.46

Molecular Weight (Monoisotopic): 350.1994

AlogP: 4.18

#Rotatable Bonds: 5

Polar Surface Area: 46.28

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.21

CX LogP: 4.31

CX LogD: 2.50

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.73

Np Likeness Score: 0.61

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