(+)-(2-(5-(Allyloxy)benzofuran-4-yl)cyclopropyl)-methanamine Hydrochloride

ID: ALA4790992

PubChem CID: 162671288

Max Phase: Preclinical

Molecular Formula: C15H18ClNO2

Molecular Weight: 243.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CCOc1ccc2occc2c1[C@H]1C[C@@H]1CN.Cl

Standard InChI:  InChI=1S/C15H17NO2.ClH/c1-2-6-17-14-4-3-13-11(5-7-18-13)15(14)12-8-10(12)9-16;/h2-5,7,10,12H,1,6,8-9,16H2;1H/t10-,12+;/m1./s1

Standard InChI Key:  CSTYJUKZFXDVEQ-IYJPBCIQSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   17.3250  -20.4777    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.1571  -20.5756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4453  -20.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7295  -20.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3194  -21.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9051  -20.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1892  -20.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4775  -20.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3061  -21.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4844  -21.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1530  -20.7154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7616  -20.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7616  -19.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4775  -18.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1892  -19.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9051  -18.9269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9051  -18.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1892  -17.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1892  -16.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  4  6  1  0
  5  6  1  0
  6  7  1  6
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  8 12  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
M  END

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: 243.31

Molecular Weight (Monoisotopic): 243.1259

AlogP: 3.06

#Rotatable Bonds: 5

Polar Surface Area: 48.39

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.05

CX LogP: 2.31

CX LogD: -0.19

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.82

Np Likeness Score: 0.56

References

1. Cheng J,McCorvy JD,Giguere PM,Zhu H,Kenakin T,Roth BL,Kozikowski AP.  (2016)  Design and Discovery of Functionally Selective Serotonin 2C (5-HT) Receptor Agonists.,  59  (21): [PMID:27726356] [10.1021/acs.jmedchem.6b01194]

Source

Source(1):

• Scientific Literature