N1-((1R,2S)-2-phenylcyclopropyl)cyclohexane-1,4-diamine dihydrochloride

ID: ALA4875187

Max Phase: Preclinical

Molecular Formula: C15H24Cl2N2

Molecular Weight: 230.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cl.Cl.NC1CCC(N[C@@H]2C[C@H]2c2ccccc2)CC1

Standard InChI:  InChI=1S/C15H22N2.2ClH/c16-12-6-8-13(9-7-12)17-15-10-14(15)11-4-2-1-3-5-11;;/h1-5,12-15,17H,6-10,16H2;2*1H/t12-,13?,14-,15+;;/m0../s1

Standard InChI Key:  UCINOBZMLCREGM-KPOIMINKSA-N

Molfile:  

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
   16.8925   -5.1154    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.6104   -6.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4352   -6.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0228   -6.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8985   -7.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1836   -6.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4700   -7.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4700   -7.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1896   -8.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9003   -7.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1494   -7.1573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8639   -6.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5750   -7.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2874   -6.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2921   -5.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5781   -5.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8595   -5.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0082   -5.5205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0858   -8.3571    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  4  3  1  0
  2  4  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  2  5  1  6
  3 11  1  1
 11 12  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  1
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: 230.35

Molecular Weight (Monoisotopic): 230.1783

AlogP: 2.40

#Rotatable Bonds: 3

Polar Surface Area: 38.05

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.63

CX LogP: 2.08

CX LogD: -3.29

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.84

Np Likeness Score: -0.43

References

1. Dai XJ, Liu Y, Xiong XP, Xue LP, Zheng YC, Liu HM..  (2020)  Tranylcypromine Based Lysine-Specific Demethylase 1 Inhibitor: Summary and Perspective.,  63  (23.0): [PMID:32931269] [10.1021/acs.jmedchem.0c00919]

Source

Source(1):

• Scientific Literature