benzyl 4-(2-aminocyclopropyl)phenylcarbamate hydrochloride

ID: ALA4871159

PubChem CID: 46830230

Max Phase: Preclinical

Molecular Formula: C17H19ClN2O2

Molecular Weight: 282.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cl.NC1CC1c1ccc(NC(=O)OCc2ccccc2)cc1

Standard InChI:  InChI=1S/C17H18N2O2.ClH/c18-16-10-15(16)13-6-8-14(9-7-13)19-17(20)21-11-12-4-2-1-3-5-12;/h1-9,15-16H,10-11,18H2,(H,19,20);1H

Standard InChI Key:  NHQAVYFVODYTGV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   11.4546   -7.0585    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7780   -7.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7768   -7.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4917   -8.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2081   -7.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2052   -7.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4898   -6.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9227   -8.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3364   -9.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7478   -8.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4617   -7.9462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634   -6.7129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -7.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6344   -6.7132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3492   -7.9506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259   -7.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2098   -6.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108   -5.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956   -5.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7817   -5.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876   -6.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034   -7.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  9  8  1  0
 10  9  1  0
  8 10  1  0
  5  8  1  0
 10 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 16 14  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
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: 282.34

Molecular Weight (Monoisotopic): 282.1368

AlogP: 3.25

#Rotatable Bonds: 4

Polar Surface Area: 64.35

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.12

CX Basic pKa: 9.61

CX LogP: 2.92

CX LogD: 0.77

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.90

Np Likeness Score: -0.45

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