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

ID: ALA4528010

Chembl Id: CHEMBL4528010

PubChem CID: 155545449

Max Phase: Preclinical

Molecular Formula: C16H25N3S

Molecular Weight: 291.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1ccnc1SCC/N=C1\C[C@H]2CC[C@]1(C)C2(C)C

Standard InChI:  InChI=1S/C16H25N3S/c1-15(2)12-5-6-16(15,3)13(11-12)17-8-10-20-14-18-7-9-19(14)4/h7,9,12H,5-6,8,10-11H2,1-4H3/b17-13+/t12-,16+/m1/s1

Standard InChI Key:  GZSMOGVNVNWTCU-BQRJLUARSA-N

Alternative Forms

1. Parent:

   

   ALA4528010

   ---

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: 291.46

Molecular Weight (Monoisotopic): 291.1769

AlogP: 3.80

#Rotatable Bonds: 4

Polar Surface Area: 30.18

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.74

CX LogP: 3.75

CX LogD: 3.66

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.62

Np Likeness Score: -0.45

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