(6R,8R)-2-hydroxy-7,7-dimethyl-4-(4-(trifluoromethyl)phenyl)-5,6,7,8-tetrahydro-6,8-methanoquinoline-3-carbonitrile

ID: ALA3780483

Chembl Id: CHEMBL3780483

PubChem CID: 127030443

Max Phase: Preclinical

Molecular Formula: C20H17F3N2O

Molecular Weight: 358.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)[C@H]2Cc3c(nc(O)c(C#N)c3-c3ccc(C(F)(F)F)cc3)[C@@H]1C2

Standard InChI:  InChI=1S/C20H17F3N2O/c1-19(2)12-7-13-16(10-3-5-11(6-4-10)20(21,22)23)14(9-24)18(26)25-17(13)15(19)8-12/h3-6,12,15H,7-8H2,1-2H3,(H,25,26)/t12-,15-/m0/s1

Standard InChI Key:  OKOSMIHGPTVXSZ-WFASDCNBSA-N

Alternative Forms

1. Parent:

   

   ALA3780483

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 358.36

Molecular Weight (Monoisotopic): 358.1293

AlogP: 5.03

#Rotatable Bonds: 1

Polar Surface Area: 56.91

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.36

CX Basic pKa:

CX LogP: 5.26

CX LogD: 5.26

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.78

Np Likeness Score: -0.10

References

1. Liao S, Shang S, Shen M, Rao X, Si H, Song J, Song Z..  (2016)  One-pot synthesis and antimicrobial evaluation of novel 3-cyanopyridine derivatives of (-)-β-pinene.,  26  (6): [PMID:26898336] [10.1016/j.bmcl.2016.02.024]

Source

Source(1):

• Scientific Literature