ID: ALA44301

Max Phase: Preclinical

Molecular Formula: C21H24N2O

Molecular Weight: 320.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1ccc2c3c([nH]c2c1)CN(CCCCc1ccccc1)CC3

Standard InChI:  InChI=1S/C21H24N2O/c24-17-9-10-18-19-11-13-23(15-21(19)22-20(18)14-17)12-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,9-10,14,22,24H,4-5,8,11-13,15H2

Standard InChI Key:  YCIBMWQGZACCDD-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: 320.44

Molecular Weight (Monoisotopic): 320.1889

AlogP: 4.25

#Rotatable Bonds: 5

Polar Surface Area: 39.26

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.52

CX Basic pKa: 7.13

CX LogP: 4.57

CX LogD: 4.38

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.69

Np Likeness Score: -0.16

References

1. Tamiz AP, Whittemore ER, Woodward RM, Upasani RB, Keana JF..  (1999)  Structure-activity relationship for a series of 2-substituted 1,2,3,4-tetrahydro-9H-pyrido[3,4-b]indoles: potent subtype-selective inhibitors of N-methyl-D-aspartate (NMDA) receptors.,  9  (11): [PMID:10386947] [10.1016/s0960-894x(99)00248-6]

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