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

ID: ALA4517644

Chembl Id: CHEMBL4517644

PubChem CID: 155541076

Max Phase: Preclinical

Molecular Formula: C17H31N3

Molecular Weight: 277.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCN(CC/N=C2\C[C@H]3CC[C@]2(C)C3(C)C)CC1

Standard InChI:  InChI=1S/C17H31N3/c1-16(2)14-5-6-17(16,3)15(13-14)18-7-8-20-11-9-19(4)10-12-20/h14H,5-13H2,1-4H3/b18-15+/t14-,17+/m1/s1

Standard InChI Key:  KTKPADUHEJFOHU-UMTFQYRWSA-N

Alternative Forms

1. Parent:

   

   ALA4517644

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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: 277.46

Molecular Weight (Monoisotopic): 277.2518

AlogP: 2.52

#Rotatable Bonds: 3

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: 7.87

CX LogP: 2.66

CX LogD: 1.92

Aromatic Rings: ┄

Heavy Atoms: 20

QED Weighted: 0.79

Np Likeness Score: 0.08

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