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

ID: ALA4519490

Chembl Id: CHEMBL4519490

PubChem CID: 155541833

Max Phase: Preclinical

Molecular Formula: C18H33N3

Molecular Weight: 291.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN1CCN(CC/N=C2\C[C@H]3CC[C@]2(C)C3(C)C)CC1

Standard InChI:  InChI=1S/C18H33N3/c1-5-20-10-12-21(13-11-20)9-8-19-16-14-15-6-7-18(16,4)17(15,2)3/h15H,5-14H2,1-4H3/b19-16+/t15-,18+/m1/s1

Standard InChI Key:  KCEYSIJMGPFGRW-CIICKYDJSA-N

Alternative Forms

1. Parent:

   

   ALA4519490

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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: 291.48

Molecular Weight (Monoisotopic): 291.2674

AlogP: 2.91

#Rotatable Bonds: 4

Polar Surface Area: 18.84

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.09

CX LogP: 3.01

CX LogD: 2.07

Aromatic Rings: ┄

Heavy Atoms: 21

QED Weighted: 0.79

Np Likeness Score: -0.01

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