(E)-2-(4,5-dihydrothiazol-2-ylthio)-N-((1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ylidene)ethanamine

ID: ALA4474765

Chembl Id: CHEMBL4474765

PubChem CID: 155537032

Max Phase: Preclinical

Molecular Formula: C15H24N2S2

Molecular Weight: 296.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/CCSC1=NCCS1)C2

Standard InChI:  InChI=1S/C15H24N2S2/c1-14(2)11-4-5-15(14,3)12(10-11)16-6-8-18-13-17-7-9-19-13/h11H,4-10H2,1-3H3/b16-12+/t11-,15+/m1/s1

Standard InChI Key:  AFXZQCPLEQGOSV-WHBZPHPVSA-N

Alternative Forms

1. Parent:

   

   ALA4474765

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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: 296.51

Molecular Weight (Monoisotopic): 296.1381

AlogP: 4.11

#Rotatable Bonds: 3

Polar Surface Area: 24.72

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.83

CX LogP: 4.21

CX LogD: 4.11

Aromatic Rings: ┄

Heavy Atoms: 19

QED Weighted: 0.73

Np Likeness Score: 0.28

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