ID: ALA5266498

Max Phase: Preclinical

Molecular Formula: C16H16N2O3

Molecular Weight: 284.31

Representations

Canonical SMILES:  CCOC(=O)c1ncc2[nH]c3ccccc3c2c1COC

Standard InChI:  InChI=1S/C16H16N2O3/c1-3-21-16(19)15-11(9-20-2)14-10-6-4-5-7-12(10)18-13(14)8-17-15/h4-8,18H,3,9H2,1-2H3

Standard InChI Key:  IUHKSTINHDUYRO-UHFFFAOYSA-N

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

Properties

Molecular Weight: 284.31

Molecular Weight (Monoisotopic): 284.1161

AlogP: 3.04

#Rotatable Bonds: 4

Polar Surface Area: 64.21

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.62

CX Basic pKa: 1.76

CX LogP: 2.30

CX LogD: 2.30

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.75

Np Likeness Score: -0.14

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