Hosieine B

ID: ALA4791046

PubChem CID: 162671874

Max Phase: Preclinical

Molecular Formula: C15H20N2O2

Molecular Weight: 260.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CC2c3cccc(=O)n3CC3C2[C@H](CO)CC31

Standard InChI:  InChI=1S/C15H20N2O2/c1-16-6-10-12-3-2-4-14(19)17(12)7-11-13(16)5-9(8-18)15(10)11/h2-4,9-11,13,15,18H,5-8H2,1H3/t9-,10?,11?,13?,15?/m0/s1

Standard InChI Key:  VKUPFPYBQLXLIG-OBVGNTIESA-N

Molfile:  

 
     RDKit          2D

 19 22  0  0  0  0  0  0  0  0999 V2000
    4.2447   -8.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5841   -7.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1707   -7.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9611   -8.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1491   -6.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9040   -7.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5142   -8.8035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8867   -6.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028   -6.6707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5992   -7.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3119   -7.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0329   -7.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0363   -6.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3190   -6.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3214   -5.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685   -8.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0666   -7.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2611   -9.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575   -7.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  4  5  1  0
  3  6  1  0
  7  4  1  0
  5  3  1  0
  5  8  1  0
  6 10  1  0
  9  8  1  0
  9 10  1  0
  9 14  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7 16  1  0
  6 16  1  0
  2 17  1  1
  7 18  1  0
 17 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4791046

   ---

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

Calculated Properties

Molecular Weight: 260.34

Molecular Weight (Monoisotopic): 260.1525

AlogP: 0.50

#Rotatable Bonds: 1

Polar Surface Area: 45.47

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.83

CX LogP: -0.65

CX LogD: -2.09

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.80

Np Likeness Score: 1.06

References

1. Lin SX,Curtis MA,Sperry J.  (2020)  Pyridine alkaloids with activity in the central nervous system.,  28  (24): [PMID:33120080] [10.1016/j.bmc.2020.115820]

Source

Source(1):

• Scientific Literature