3-(furan-2-yl)-3-(2-methoxyphenyl)propan-1-amine

ID: ALA491289

Cas Number: 378778-71-3

PubChem CID: 2921616

Max Phase: Preclinical

Molecular Formula: C14H17NO2

Molecular Weight: 231.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1C(CCN)c1ccco1

Standard InChI:  InChI=1S/C14H17NO2/c1-16-13-6-3-2-5-11(13)12(8-9-15)14-7-4-10-17-14/h2-7,10,12H,8-9,15H2,1H3

Standard InChI Key:  OTDIXAAZRDFVIV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   11.4654  -22.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0339  -23.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7783  -22.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6697  -21.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8585  -21.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5037  -23.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5261  -23.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2067  -22.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2516  -24.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2739  -25.1474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9298  -23.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6322  -22.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6102  -21.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8798  -21.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1803  -21.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4531  -21.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4270  -20.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0
  7  9  1  0
  4  5  1  0
  9 10  1  0
  5  1  2  0
  8 11  2  0
  1  2  1  0
 11 12  1  0
  3  6  1  0
 12 13  2  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
 15  8  1  0
  2  3  1  0
 15 16  1  0
  6  8  1  0
 16 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA491289

   3-(Furan-2-yl)-3-(2-methoxyphenyl)propan-1-amine

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: 231.29

Molecular Weight (Monoisotopic): 231.1259

AlogP: 2.77

#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: 10.03

CX LogP: 2.08

CX LogD: -0.41

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.86

Np Likeness Score: -0.53

References

1. Podust LM, von Kries JP, Eddine AN, Kim Y, Yermalitskaya LV, Kuehne R, Ouellet H, Warrier T, Alteköster M, Lee JS, Rademann J, Oschkinat H, Kaufmann SH, Waterman MR..  (2007)  Small-molecule scaffolds for CYP51 inhibitors identified by high-throughput screening and defined by X-ray crystallography.,  51  (11): [PMID:17846131] [10.1128/aac.00311-07]

Source

Source(1):

• Scientific Literature