ID: ALA5290746

Max Phase: Preclinical

Molecular Formula: C20H17N3O2

Molecular Weight: 331.38

Representations

Canonical SMILES:  COC(=O)c1cc2c(cn1)[nH]c1ccc(NCc3ccccc3)cc12

Standard InChI:  InChI=1S/C20H17N3O2/c1-25-20(24)18-10-16-15-9-14(21-11-13-5-3-2-4-6-13)7-8-17(15)23-19(16)12-22-18/h2-10,12,21,23H,11H2,1H3

Standard InChI Key:  JTYYMOMTGZSRFM-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: 331.38

Molecular Weight (Monoisotopic): 331.1321

AlogP: 4.11

#Rotatable Bonds: 4

Polar Surface Area: 67.01

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.49

CX Basic pKa: 3.28

CX LogP: 3.26

CX LogD: 3.26

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.55

Np Likeness Score: -0.68

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