3,5-Dimethyl-N1-(4-(trifluoromethyl)benzoyl)adamantane-1-carbohydrazide

ID: ALA4873414

Chembl Id: CHEMBL4873414

PubChem CID: 164625355

Max Phase: Preclinical

Molecular Formula: C21H25F3N2O2

Molecular Weight: 394.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC12CC3CC(C)(C1)CC(C(=O)NNC(=O)c1ccc(C(F)(F)F)cc1)(C3)C2

Standard InChI:  InChI=1S/C21H25F3N2O2/c1-18-7-13-8-19(2,10-18)12-20(9-13,11-18)17(28)26-25-16(27)14-3-5-15(6-4-14)21(22,23)24/h3-6,13H,7-12H2,1-2H3,(H,25,27)(H,26,28)

Standard InChI Key:  FGSBDPXKSJGKSE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4873414

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 394.44

Molecular Weight (Monoisotopic): 394.1868

AlogP: 4.46

#Rotatable Bonds: 2

Polar Surface Area: 58.20

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.57

CX Basic pKa:

CX LogP: 4.32

CX LogD: 4.31

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.73

Np Likeness Score: -1.08

References

1. Shiryaev VA, Skomorohov MY, Leonova MV, Bormotov NI, Serova OA, Shishkina LN, Agafonov AP, Maksyutov RA, Klimochkin YN..  (2021)  Adamantane derivatives as potential inhibitors of p37 major envelope protein and poxvirus reproduction. Design, synthesis and antiviral activity.,  221  [PMID:33965861] [10.1016/j.ejmech.2021.113485]

Source

Source(1):

• Scientific Literature