Methyl-(1-methyl-2-phenyl-ethyl)-penta-2,3-dienyl-amine oxalic acid

ID: ALA3350232

PubChem CID: 118718807

Max Phase: Preclinical

Molecular Formula: C15H21N

Molecular Weight: 215.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC=C=CCN(C)C[C@H](C)c1ccccc1

Standard InChI:  InChI=1S/C15H21N/c1-4-5-9-12-16(3)13-14(2)15-10-7-6-8-11-15/h4,6-11,14H,12-13H2,1-3H3/t5?,14-/m0/s1

Standard InChI Key:  PFXZUGUEBVGVBF-JRFFMEPESA-N

Molfile:  

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -3.6536    0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286    0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0036    0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2369    1.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202    0.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952    0.2711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827   -0.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423   -0.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0548   -1.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0548    0.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0548   -2.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798   -2.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798   -1.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827    0.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  2  0
  1  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  6
  9 11  1  0
  9 15  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  6 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3350232

   ---

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: 215.34

Molecular Weight (Monoisotopic): 215.1674

AlogP: 3.45

#Rotatable Bonds: 5

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: 8.64

CX LogP: 3.92

CX LogD: 2.66

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.68

Np Likeness Score: -0.42

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