ID: ALA5290464

Max Phase: Preclinical

Molecular Formula: C16H16N2O4

Molecular Weight: 300.31

Representations

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

Standard InChI:  InChI=1S/C16H16N2O4/c1-3-22-16(20)15-11(8-21-2)14-10-6-9(19)4-5-12(10)18-13(14)7-17-15/h4-7,18-19H,3,8H2,1-2H3

Standard InChI Key:  VJVAWKPXJCDEQG-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: 300.31

Molecular Weight (Monoisotopic): 300.1110

AlogP: 2.74

#Rotatable Bonds: 4

Polar Surface Area: 84.44

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.43

CX Basic pKa: 2.11

CX LogP: 1.99

CX LogD: 1.99

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.72

Np Likeness Score: 0.21

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