(1-Methyl-7-methoxy-9H-pyrido[3,4-b]indol-3-yl)methanol

ID: ALA4173266

Chembl Id: CHEMBL4173266

PubChem CID: 139512365

Max Phase: Preclinical

Molecular Formula: C14H14N2O2

Molecular Weight: 242.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)[nH]c1c(C)nc(CO)cc12

Standard InChI:  InChI=1S/C14H14N2O2/c1-8-14-12(5-9(7-17)15-8)11-4-3-10(18-2)6-13(11)16-14/h3-6,16-17H,7H2,1-2H3

Standard InChI Key:  FDQXPUBZWPOFIN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4173266

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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: 242.28

Molecular Weight (Monoisotopic): 242.1055

AlogP: 2.53

#Rotatable Bonds: 2

Polar Surface Area: 58.14

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.36

CX Basic pKa: 5.77

CX LogP: 1.16

CX LogD: 1.15

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.73

Np Likeness Score: 0.41

References

1. Kumar K, Wang P, Sanchez R, Swartz EA, Stewart AF, DeVita RJ..  (2018)  Development of Kinase-Selective, Harmine-Based DYRK1A Inhibitors that Induce Pancreatic Human β-Cell Proliferation.,  61  (17): [PMID:30059217] [10.1021/acs.jmedchem.8b00658]

Source

Source(1):

• Scientific Literature