1-(3-(aminomethyl)phenyl)-N-(5-(ethoxy(phenyl)methyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

ID: ALA4874867

PubChem CID: 126665520

Max Phase: Preclinical

Molecular Formula: C27H24F4N4O2

Molecular Weight: 512.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(c1ccccc1)c1ccc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1

Standard InChI:  InChI=1S/C27H24F4N4O2/c1-2-37-25(18-8-4-3-5-9-18)19-11-12-21(28)22(14-19)33-26(36)23-15-24(27(29,30)31)34-35(23)20-10-6-7-17(13-20)16-32/h3-15,25H,2,16,32H2,1H3,(H,33,36)

Standard InChI Key:  YVBRMUSUELCGNA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 36 37  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4874867

   ---

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: 512.51

Molecular Weight (Monoisotopic): 512.1835

AlogP: 5.87

#Rotatable Bonds: 8

Polar Surface Area: 82.17

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.33

CX Basic pKa: 9.25

CX LogP: 5.62

CX LogD: 3.79

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.29

Np Likeness Score: -1.48

References

1. Kotian PL, Wu M, Vadlakonda S, Chintareddy V, Lu P, Juarez L, Kellogg-Yelder D, Chen X, Muppa S, Chambers-Wilson R, Davis Parker C, Williams J, Polach KJ, Zhang W, Raman K, Babu YS..  (2021)  Berotralstat (BCX7353): Structure-Guided Design of a Potent, Selective, and Oral Plasma Kallikrein Inhibitor to Prevent Attacks of Hereditary Angioedema (HAE).,  64  (17.0): [PMID:34436898] [10.1021/acs.jmedchem.1c00511]

Source

Source(1):

• Scientific Literature