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

ID: ALA4443957

Chembl Id: CHEMBL4443957

PubChem CID: 155516499

Max Phase: Preclinical

Molecular Formula: C16H29N3

Molecular Weight: 263.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/CCN1CCNCC1)C2

Standard InChI:  InChI=1S/C16H29N3/c1-15(2)13-4-5-16(15,3)14(12-13)18-8-11-19-9-6-17-7-10-19/h13,17H,4-12H2,1-3H3/b18-14+/t13-,16+/m1/s1

Standard InChI Key:  HMJWLIQWHBBHPI-OOLAMXLOSA-N

Alternative Forms

1. Parent:

   

   ALA4443957

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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: 263.43

Molecular Weight (Monoisotopic): 263.2361

AlogP: 2.18

#Rotatable Bonds: 3

Polar Surface Area: 27.63

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.22

CX LogP: 2.27

CX LogD: 0.26

Aromatic Rings: ┄

Heavy Atoms: 19

QED Weighted: 0.84

Np Likeness Score: 0.26

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