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

ID: ALA4446692

Chembl Id: CHEMBL4446692

PubChem CID: 155518652

Max Phase: Preclinical

Molecular Formula: C16H23N3S

Molecular Weight: 289.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/CCSc1ncccn1)C2

Standard InChI:  InChI=1S/C16H23N3S/c1-15(2)12-5-6-16(15,3)13(11-12)17-9-10-20-14-18-7-4-8-19-14/h4,7-8,12H,5-6,9-11H2,1-3H3/b17-13+/t12-,16+/m1/s1

Standard InChI Key:  QSJLCFJDPSXANZ-BQRJLUARSA-N

Alternative Forms

1. Parent:

   

   ALA4446692

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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: 289.45

Molecular Weight (Monoisotopic): 289.1613

AlogP: 3.86

#Rotatable Bonds: 4

Polar Surface Area: 38.14

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.37

CX LogP: 3.71

CX LogD: 3.68

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.48

Np Likeness Score: -0.10

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