ID: ALA5280240

Max Phase: Preclinical

Molecular Formula: C17H18N2O4

Molecular Weight: 314.34

Representations

Canonical SMILES:  CCOC(=O)c1ncc2[nH]c3ccc(OC)cc3c2c1COC

Standard InChI:  InChI=1S/C17H18N2O4/c1-4-23-17(20)16-12(9-21-2)15-11-7-10(22-3)5-6-13(11)19-14(15)8-18-16/h5-8,19H,4,9H2,1-3H3

Standard InChI Key:  BYMDBFGHCDTBMT-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: 314.34

Molecular Weight (Monoisotopic): 314.1267

AlogP: 3.05

#Rotatable Bonds: 5

Polar Surface Area: 73.44

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.73

CX Basic pKa: 2.10

CX LogP: 2.14

CX LogD: 2.14

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.73

Np Likeness Score: -0.16

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