ID: ALA499814

Max Phase: Preclinical

Molecular Formula: C14H14N2O

Molecular Weight: 226.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCOc1cc2c(cn1)[nH]c1ccccc12

Standard InChI:  InChI=1S/C14H14N2O/c1-2-7-17-14-8-11-10-5-3-4-6-12(10)16-13(11)9-15-14/h3-6,8-9,16H,2,7H2,1H3

Standard InChI Key:  LPAODQAWVMEXKR-UHFFFAOYSA-N

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

Properties

Molecular Weight: 226.28

Molecular Weight (Monoisotopic): 226.1106

AlogP: 3.50

#Rotatable Bonds: 3

Polar Surface Area: 37.91

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.45

CX Basic pKa: 2.78

CX LogP: 3.19

CX LogD: 3.19

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.74

Np Likeness Score: -0.57

References

1. Neaz MM, Muddassar M, Pasha FA, Cho SJ.  (2009)  2D-QSAR of non-benzodiazepines to benzodiazepines receptor (BZR),  18  (2): [10.1007/s00044-008-9111-6]

2. 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