N-(4-((1S,2R)-2-(cyclopropylmethylamino)cyclopropyl)phenyl)-1-methyl-1H-pyrazole-4-carboxamide hydrochloride

ID: ALA4875015

Cas Number: 1422535-52-1

PubChem CID: 86729932

Product Number: T421567, Order Now?

Max Phase: Preclinical

Molecular Formula: C18H23ClN4O

Molecular Weight: 310.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cl.Cn1cc(C(=O)Nc2ccc([C@@H]3C[C@H]3NCC3CC3)cc2)cn1

Standard InChI:  InChI=1S/C18H22N4O.ClH/c1-22-11-14(10-20-22)18(23)21-15-6-4-13(5-7-15)16-8-17(16)19-9-12-2-3-12;/h4-7,10-12,16-17,19H,2-3,8-9H2,1H3,(H,21,23);1H/t16-,17+;/m0./s1

Standard InChI Key:  XYFPAGOQZFSLFH-MCJVGQIASA-N

Molfile:  

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   12.2251   -9.7563    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6191  -10.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6180  -11.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3327  -11.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0492  -11.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0464  -10.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3309  -10.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7638  -11.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1774  -12.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5888  -11.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3026  -11.3164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0177  -11.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7314  -11.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5534  -11.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1398  -10.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9046  -10.0831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1902  -10.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4757  -10.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1904  -11.3208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3889   -9.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5819   -9.0928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1695   -9.8074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7218  -10.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2461   -8.3393    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
  8  5  1  1
 10 11  1  6
 11 12  1  0
 12 13  1  0
 14 13  1  0
 15 14  1  0
 13 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  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: 310.40

Molecular Weight (Monoisotopic): 310.1794

AlogP: 2.53

#Rotatable Bonds: 6

Polar Surface Area: 58.95

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.99

CX LogP: 2.07

CX LogD: -0.43

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.86

Np Likeness Score: -1.75

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