ID: ALA5172194

Max Phase: Preclinical

Molecular Formula: C28H32N4O

Molecular Weight: 440.59

Representations

Canonical SMILES:  O=C(CNCCC1CCN(Cc2ccccc2)CC1)Nn1c2ccccc2c2ccccc21

Standard InChI:  InChI=1S/C28H32N4O/c33-28(30-32-26-12-6-4-10-24(26)25-11-5-7-13-27(25)32)20-29-17-14-22-15-18-31(19-16-22)21-23-8-2-1-3-9-23/h1-13,22,29H,14-21H2,(H,30,33)

Standard InChI Key:  PPRNCCNQDXANAH-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: 440.59

Molecular Weight (Monoisotopic): 440.2576

AlogP: 4.76

#Rotatable Bonds: 8

Polar Surface Area: 49.30

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.51

CX Basic pKa: 9.44

CX LogP: 3.92

CX LogD: 0.79

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.39

Np Likeness Score: -0.94

References

1. Morales-Tenorio M, Ginex T, Cuesta-Geijo MÁ, Campillo NE, Muñoz-Fontela C, Alonso C, Delgado R, Gil C..  (2021)  Potential pharmacological strategies targeting the Niemann-Pick C1 receptor and Ebola virus glycoprotein interaction.,  223  [PMID:34175537] [10.1016/j.ejmech.2021.113654]

2. Han S, Li H, Chen W, Yang L, Tong X, Zuo J, Hu Y..  (2022)  Discovery of potent ebola entry inhibitors with (3S,4aS,8aS)-2-(3-amino-2-hydroxypropyl) decahydroisoquinoline-3-carboxamide scaffold.,  240  [PMID:35872393] [10.1016/j.ejmech.2022.114608]

Source

Source(1):

• Scientific Literature