(E)-2-(piperidin-1-yl)-N-((1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ylidene)ethanamine

ID: ALA4544398

Chembl Id: CHEMBL4544398

PubChem CID: 155552937

Max Phase: Preclinical

Molecular Formula: C17H30N2

Molecular Weight: 262.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/CCN1CCCCC1)C2

Standard InChI:  InChI=1S/C17H30N2/c1-16(2)14-7-8-17(16,3)15(13-14)18-9-12-19-10-5-4-6-11-19/h14H,4-13H2,1-3H3/b18-15+/t14-,17+/m1/s1

Standard InChI Key:  ICAZGHBRTZVUKB-UMTFQYRWSA-N

Alternative Forms

1. Parent:

   

   ALA4544398

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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: 262.44

Molecular Weight (Monoisotopic): 262.2409

AlogP: 3.76

#Rotatable Bonds: 3

Polar Surface Area: 15.60

Molecular Species: BASE

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.54

CX LogP: 3.66

CX LogD: 2.47

Aromatic Rings: ┄

Heavy Atoms: 19

QED Weighted: 0.76

Np Likeness Score: 0.22

References

1. Yarovaya OI, Sokolova AS, Mainagashev IY, Volobueva AS, Lantseva K, Borisevich SS, Shtro AA, Zarubaev VV, Salakhutdinov NF..  (2019)  Synthesis and structure-activity relationships of novel camphecene analogues as anti-influenza agents.,  29  (23): [PMID:31668423] [10.1016/j.bmcl.2019.126745]

Source

Source(1):

• Scientific Literature