Methyl-penta-2,3-dienyl-(5,6,7,8-tetrahydro-naphthalen-1-yl)-amine oxalic acid

ID: ALA2114432

PubChem CID: 14142546

Max Phase: Preclinical

Molecular Formula: C16H21N

Molecular Weight: 227.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC=C=CCN(C)[C@H]1CCCc2ccccc21

Standard InChI:  InChI=1S/C16H21N/c1-3-4-7-13-17(2)16-12-8-10-14-9-5-6-11-15(14)16/h3,5-7,9,11,16H,8,10,12-13H2,1-2H3/t4?,16-/m0/s1

Standard InChI Key:  WTDLQMOJUSRDRW-OAHDRGBVSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   12.6042   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1917   -3.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1292   -1.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1917   -1.9651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6042   -4.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9542   -1.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3042   -1.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3667   -1.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4292   -2.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3667   -3.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8417   -3.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4292   -4.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6042   -1.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2031   -4.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8917   -1.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9542   -4.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3781   -4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  6  2  0
  1  4  1  1
  5  2  2  0
  8  6  1  0
  7  3  2  0
  8  4  1  0
  9  1  1  0
 10  2  1  0
 11  9  1  0
 12 11  1  0
 13  4  1  0
 14  5  1  0
  7 15  1  0
 16 10  2  0
 17 16  1  0
  5 12  1  0
 17 14  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2114432

   CID 14142546

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: 227.35

Molecular Weight (Monoisotopic): 227.1674

AlogP: 3.73

#Rotatable Bonds: 3

Polar Surface Area: 3.24

Molecular Species: BASE

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.59

CX LogP: 4.26

CX LogD: 3.04

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.71

Np Likeness Score: -0.18

References

1. Smith RA, White RL, Krantz A..  (1988)  Stereoisomers of allenic amines as inactivators of monoamine oxidase type B. Stereochemical probes of the active site.,  31  (8): [PMID:3397993] [10.1021/jm00403a012]

2. Smith RA, White RL, Krantz A..  (1988)  Stereoisomers of allenic amines as inactivators of monoamine oxidase type B. Stereochemical probes of the active site.,  31  (8): [PMID:3397993] [10.1021/jm00403a012]

Source

Source(1):

• Scientific Literature