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

ID: ALA3780104

Chembl Id: CHEMBL3780104

PubChem CID: 127030138

Max Phase: Preclinical

Molecular Formula: C19H16Cl2N2O

Molecular Weight: 359.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)[C@H]2Cc3c(nc(O)c(C#N)c3-c3ccc(Cl)cc3Cl)[C@@H]1C2

Standard InChI:  InChI=1S/C19H16Cl2N2O/c1-19(2)9-5-12-16(11-4-3-10(20)7-15(11)21)13(8-22)18(24)23-17(12)14(19)6-9/h3-4,7,9,14H,5-6H2,1-2H3,(H,23,24)/t9-,14-/m0/s1

Standard InChI Key:  DYPQJZDLAWYACJ-XPTSAGLGSA-N

Alternative Forms

1. Parent:

   

   ALA3780104

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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: 359.26

Molecular Weight (Monoisotopic): 358.0640

AlogP: 5.32

#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: 10.32

CX Basic pKa:

CX LogP: 5.59

CX LogD: 5.59

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.75

Np Likeness Score: -0.13

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