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

ID: ALA3781987

Chembl Id: CHEMBL3781987

PubChem CID: 127030127

Max Phase: Preclinical

Molecular Formula: C19H17BrN2O

Molecular Weight: 369.26

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H17BrN2O/c1-19(2)11-7-13-16(10-3-5-12(20)6-4-10)14(9-21)18(23)22-17(13)15(19)8-11/h3-6,11,15H,7-8H2,1-2H3,(H,22,23)/t11-,15-/m0/s1

Standard InChI Key:  HUXSFVPKSFJEHE-NHYWBVRUSA-N

Alternative Forms

1. Parent:

   

   ALA3781987

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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: 369.26

Molecular Weight (Monoisotopic): 368.0524

AlogP: 4.77

#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: 10.36

CX Basic pKa:

CX LogP: 5.15

CX LogD: 5.15

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.79

Np Likeness Score: 0.16

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