6-Methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole

ID: ALA4784346

Chembl Id: CHEMBL4784346

PubChem CID: 137193151

Max Phase: Preclinical

Molecular Formula: C13H14N2O

Molecular Weight: 214.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc2[nH]c3c(c12)CCN=C3C

Standard InChI:  InChI=1S/C13H14N2O/c1-8-13-9(6-7-14-8)12-10(15-13)4-3-5-11(12)16-2/h3-5,15H,6-7H2,1-2H3

Standard InChI Key:  RFGOJFHLZUEUIV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4784346

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 214.27

Molecular Weight (Monoisotopic): 214.1106

AlogP: 2.54

#Rotatable Bonds: 1

Polar Surface Area: 37.38

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.09

CX LogP: 1.67

CX LogD: 0.90

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.78

Np Likeness Score: 1.03

References

1. Uddin MJ,Xu S,Crews BC,Aleem AM,Ghebreselasie K,Banerjee S,Marnett LJ.  (2020)  Harmaline Analogs as Substrate-Selective Cyclooxygenase-2 Inhibitors.,  11  (10): [PMID:33062168] [10.1021/acsmedchemlett.9b00555]

2. 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