3-(biphenyl-4-yl)octahydropyrido[2,1-c][1,4]oxazin-3-ol hydrobromide

Names and Identifiers

Canonical SMILES: Br.OC1(c2ccc(-c3ccccc3)cc2)CN2CCCCC2CO1

Standard InChI: InChI=1S/C20H23NO2.BrH/c22-20(15-21-13-5-4-8-19(21)14-23-20)18-11-9-17(10-12-18)16-6-2-1-3-7-16;/h1-3,6-7,9-12,19,22H,4-5,8,13-15H2;1H

Standard InChI Key: WSBKDRMEGAWCIJ-UHFFFAOYSA-N

Molfile:

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   17.8222  -20.7754    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   17.3211  -18.2845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3252  -19.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0384  -18.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9030  -19.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3285  -19.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6157  -18.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7548  -19.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4673  -18.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4635  -17.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7413  -17.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0317  -17.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1710  -17.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8891  -17.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6011  -17.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1645  -16.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8736  -16.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5920  -16.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6157  -20.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9030  -19.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1966  -20.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1967  -21.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9095  -21.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6220  -21.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  4  3  1  0
  5 20  1  0
  5  7  1  0
 19  6  1  0
  6  3  1  0
  3  7  1  0
  4  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  4  1  0
 13 14  2  0
 14 15  1  0
 15 18  2  0
 17 16  2  0
 16 13  1  0
 10 13  1  0
 17 18  1  0
 19 20  1  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END

Associated Targets(non-human)

Liver (4264 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Fdft1 Squalene synthetase (891 Activities)

Discover Target: Fdft1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 309.41	Molecular Weight (Monoisotopic): 309.1729	AlogP: 3.38	#Rotatable Bonds: 2
Polar Surface Area: 32.70	Molecular Species: NEUTRAL	HBA: 3	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 3	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 10.96	CX Basic pKa: 6.95	CX LogP: 4.12	CX LogD: 3.99
Aromatic Rings: 2	Heavy Atoms: 23	QED Weighted: 0.92	Np Likeness Score: 0.26

References

1. Matralis AN, Kourounakis AP.. (2019) Optimizing the Pharmacological Profile of New Bifunctional Antihyperlipidemic/Antioxidant Morpholine Derivatives., 10 (1): [PMID:30655954] [10.1021/acsmedchemlett.8b00469]

Source

Source(1):

Scientific Literature