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

ID: ALA3780049

Chembl Id: CHEMBL3780049

PubChem CID: 127032547

Max Phase: Preclinical

Molecular Formula: C19H17ClN2O

Molecular Weight: 324.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)[C@H]2Cc3c(nc(O)c(C#N)c3-c3ccccc3Cl)[C@@H]1C2

Standard InChI:  InChI=1S/C19H17ClN2O/c1-19(2)10-7-12-16(11-5-3-4-6-15(11)20)13(9-21)18(23)22-17(12)14(19)8-10/h3-6,10,14H,7-8H2,1-2H3,(H,22,23)/t10-,14-/m0/s1

Standard InChI Key:  FRUAREDVCWLKRJ-HZMBPMFUSA-N

Alternative Forms

1. Parent:

   

   ALA3780049

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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: 324.81

Molecular Weight (Monoisotopic): 324.1029

AlogP: 4.67

#Rotatable Bonds: 1

Polar Surface Area: 56.91

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.32

CX Basic pKa:

CX LogP: 4.99

CX LogD: 4.99

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.83

Np Likeness Score: 0.00

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