1-(4-((1H-pyrazol-1-yl)methyl)benzyl)-N-((1-amino-5-methylisoquinolin-6-yl)methyl)-3-(methoxymethyl)-1H-pyrazole-4-carboxamide

ID: ALA5284044

Max Phase: Preclinical

Molecular Formula: C28H29N7O2

Molecular Weight: 495.59

Names and Identifiers

Canonical SMILES:  COCc1nn(Cc2ccc(Cn3cccn3)cc2)cc1C(=O)NCc1ccc2c(N)nccc2c1C

Standard InChI:  InChI=1S/C28H29N7O2/c1-19-22(8-9-24-23(19)10-12-30-27(24)29)14-31-28(36)25-17-35(33-26(25)18-37-2)16-21-6-4-20(5-7-21)15-34-13-3-11-32-34/h3-13,17H,14-16,18H2,1-2H3,(H2,29,30)(H,31,36)

Standard InChI Key:  PHIJQNWPPQPKQQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    0.5619    1.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5284044

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 495.59

Molecular Weight (Monoisotopic): 495.2383

AlogP: 3.69

#Rotatable Bonds: 9

Polar Surface Area: 112.88

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.13

CX Basic pKa: 7.11

CX LogP: 3.08

CX LogD: 2.91

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.32

Np Likeness Score: -1.34

References

1. Xie Z, Li Z, Shao Y, Liao C..  (2020)  Discovery and development of plasma kallikrein inhibitors for multiple diseases.,  190  [PMID:32066009] [10.1016/j.ejmech.2020.112137]

Source

Source(1):

• Scientific Literature