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

ID: ALA4520081

Chembl Id: CHEMBL4520081

PubChem CID: 155542026

Max Phase: Preclinical

Molecular Formula: C17H24N2S

Molecular Weight: 288.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/CCSc1ccccn1)C2

Standard InChI:  InChI=1S/C17H24N2S/c1-16(2)13-7-8-17(16,3)14(12-13)18-10-11-20-15-6-4-5-9-19-15/h4-6,9,13H,7-8,10-12H2,1-3H3/b18-14+/t13-,17+/m1/s1

Standard InChI Key:  GUQYVYMSJYUKPI-FVRDMHNUSA-N

Alternative Forms

1. Parent:

   

   ALA4520081

   ---

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: 288.46

Molecular Weight (Monoisotopic): 288.1660

AlogP: 4.46

#Rotatable Bonds: 4

Polar Surface Area: 25.25

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.66

CX LogP: 4.34

CX LogD: 4.26

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.60

Np Likeness Score: -0.04

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