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

ID: ALA4554999

Chembl Id: CHEMBL4554999

PubChem CID: 155556581

Max Phase: Preclinical

Molecular Formula: C19H24N2S2

Molecular Weight: 344.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/CCSc1nc3ccccc3s1)C2

Standard InChI:  InChI=1S/C19H24N2S2/c1-18(2)13-8-9-19(18,3)16(12-13)20-10-11-22-17-21-14-6-4-5-7-15(14)23-17/h4-7,13H,8-12H2,1-3H3/b20-16+/t13-,19+/m1/s1

Standard InChI Key:  GICYPRYNUHCPBL-GBLRRJHTSA-N

Alternative Forms

1. Parent:

   

   ALA4554999

   ---

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: 344.55

Molecular Weight (Monoisotopic): 344.1381

AlogP: 5.68

#Rotatable Bonds: 4

Polar Surface Area: 25.25

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.56

CX LogP: 5.78

CX LogD: 5.72

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.53

Np Likeness Score: -0.62

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