1-[(2-bromo-3,4-dimethoxy-phenyl)methyl]-7,8-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

ID: ALA5270056

Chembl Id: CHEMBL5270056

Max Phase: Preclinical

Molecular Formula: C22H25BrN2O2

Molecular Weight: 429.36

Names and Identifiers

Canonical SMILES:  COc1ccc(CC2NCCc3c2[nH]c2c(C)c(C)ccc32)c(Br)c1OC

Standard InChI:  InChI=1S/C22H25BrN2O2/c1-12-5-7-15-16-9-10-24-17(21(16)25-20(15)13(12)2)11-14-6-8-18(26-3)22(27-4)19(14)23/h5-8,17,24-25H,9-11H2,1-4H3

Standard InChI Key:  VJNCSLQCBKBXPG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5270056

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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: 429.36

Molecular Weight (Monoisotopic): 428.1099

AlogP: 4.99

#Rotatable Bonds: 4

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: 9.12

CX LogP: 5.14

CX LogD: 3.42

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.61

Np Likeness Score: 0.34

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