N-(3-bromobenzyl)-1-(2-(methylamino)ethyl)piperidin-4-amine

ID: ALA4062667

PubChem CID: 137635057

Max Phase: Preclinical

Molecular Formula: C15H24BrN3

Molecular Weight: 326.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNCCN1CCC(NCc2cccc(Br)c2)CC1

Standard InChI:  InChI=1S/C15H24BrN3/c1-17-7-10-19-8-5-15(6-9-19)18-12-13-3-2-4-14(16)11-13/h2-4,11,15,17-18H,5-10,12H2,1H3

Standard InChI Key:  ABDPRBUUKXKABU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.2892   -3.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880   -4.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9961   -4.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7058   -4.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7029   -3.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9943   -3.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4141   -4.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1212   -4.5643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8295   -4.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8313   -5.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5356   -6.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2451   -5.7928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2457   -4.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5369   -4.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -6.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6605   -5.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673   -6.2061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0759   -5.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9919   -2.5214    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 14  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  6 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4062667

   ---

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: 326.28

Molecular Weight (Monoisotopic): 325.1154

AlogP: 2.22

#Rotatable Bonds: 6

Polar Surface Area: 27.30

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.03

CX LogP: 1.96

CX LogD: -2.36

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.84

Np Likeness Score: -1.23

References

1. Kaniskan HÜ, Eram MS, Liu J, Smil D, Martini ML, Shen Y, Santhakumar V, Brown PJ, Arrowsmith C, Vedadi M, Jin J..  (2016)  Design and synthesis of selective, small molecule inhibitors of coactivator-associated arginine methyltransferase 1 (CARM1).,  7  (9): [PMID:28042453] [10.1039/C6MD00342G]

Source

Source(1):

• Scientific Literature