3-amino-N-(2-(3-chlorophenoxy)ethyl)-1-(4-((2-oxopyridin-1(2H)-yl)methyl)benzyl)-1H-pyrazole-4-carboxamide

ID: ALA5276515

Chembl Id: CHEMBL5276515

Max Phase: Preclinical

Molecular Formula: C25H24ClN5O3

Molecular Weight: 477.95

Names and Identifiers

Canonical SMILES:  Nc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCCOc1cccc(Cl)c1

Standard InChI:  InChI=1S/C25H24ClN5O3/c26-20-4-3-5-21(14-20)34-13-11-28-25(33)22-17-31(29-24(22)27)16-19-9-7-18(8-10-19)15-30-12-2-1-6-23(30)32/h1-10,12,14,17H,11,13,15-16H2,(H2,27,29)(H,28,33)

Standard InChI Key:  BKOMRHGWSXFZSH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5276515

   ---

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: 477.95

Molecular Weight (Monoisotopic): 477.1568

AlogP: 3.19

#Rotatable Bonds: 9

Polar Surface Area: 104.17

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.82

CX Basic pKa: 2.80

CX LogP: 3.86

CX LogD: 3.86

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.36

Np Likeness Score: -1.71

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