(3R,5R)-N-(4-aminocyclohexyl)-3-methyl-5-phenyl-adamantane-1-carboxamide

ID: ALA5200782

PubChem CID: 137435881

Max Phase: Preclinical

Molecular Formula: C24H34N2O

Molecular Weight: 366.55

Names and Identifiers

Canonical SMILES:  C[C@]12CC3CC(C(=O)N[C@H]4CC[C@H](N)CC4)(C1)C[C@@](c1ccccc1)(C3)C2

Standard InChI:  InChI=1S/C24H34N2O/c1-22-11-17-12-23(14-22,18-5-3-2-4-6-18)16-24(13-17,15-22)21(27)26-20-9-7-19(25)8-10-20/h2-6,17,19-20H,7-16,25H2,1H3,(H,26,27)/t17?,19-,20-,22-,23-,24?/m1/s1

Standard InChI Key:  TZNRCHUCVIMHIH-DMWXUVINSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5200782

   ---

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

Calculated Properties

Molecular Weight: 366.55

Molecular Weight (Monoisotopic): 366.2671

AlogP: 4.30

#Rotatable Bonds: 3

Polar Surface Area: 55.12

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.15

CX LogP: 3.84

CX LogD: 1.27

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.84

Np Likeness Score: -0.42

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]

Source

Source(1):

• Scientific Literature