1-(2-((E)-((1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ylidene)amino)ethyl)piperidin-4-ol

ID: ALA4553574

Chembl Id: CHEMBL4553574

PubChem CID: 155510419

Max Phase: Preclinical

Molecular Formula: C17H30N2O

Molecular Weight: 278.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/CCN1CCC(O)CC1)C2

Standard InChI:  InChI=1S/C17H30N2O/c1-16(2)13-4-7-17(16,3)15(12-13)18-8-11-19-9-5-14(20)6-10-19/h13-14,20H,4-12H2,1-3H3/b18-15+/t13-,17+/m1/s1

Standard InChI Key:  LYXWKXZUDUNMRR-RBQFCQKASA-N

Alternative Forms

1. Parent:

   

   ALA4553574

   ---

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: 278.44

Molecular Weight (Monoisotopic): 278.2358

AlogP: 2.73

#Rotatable Bonds: 3

Polar Surface Area: 35.83

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.07

CX LogP: 2.13

CX LogD: 1.37

Aromatic Rings: ┄

Heavy Atoms: 20

QED Weighted: 0.86

Np Likeness Score: 0.44

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