(E)-2-(4H-1,2,4-triazol-3-ylthio)-N-((1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ylidene)ethanamine

ID: ALA4453118

Chembl Id: CHEMBL4453118

PubChem CID: 155523290

Max Phase: Preclinical

Molecular Formula: C14H22N4S

Molecular Weight: 278.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/CCSc1nnc[nH]1)C2

Standard InChI:  InChI=1S/C14H22N4S/c1-13(2)10-4-5-14(13,3)11(8-10)15-6-7-19-12-16-9-17-18-12/h9-10H,4-8H2,1-3H3,(H,16,17,18)/b15-11+/t10-,14+/m1/s1

Standard InChI Key:  RKHAZNBLWUFMDO-GJZKNGNHSA-N

Alternative Forms

1. Parent:

   

   ALA4453118

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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: 278.42

Molecular Weight (Monoisotopic): 278.1565

AlogP: 3.18

#Rotatable Bonds: 4

Polar Surface Area: 53.93

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.04

CX Basic pKa: 6.36

CX LogP: 2.56

CX LogD: 2.36

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.68

Np Likeness Score: -0.15

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