4-(3-((2,6-Difluorobenzyl)carbamoyl)-4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

ID: ALA3808621

Chembl Id: CHEMBL3808621

PubChem CID: 118888942

Max Phase: Preclinical

Molecular Formula: C27H21F3N6O3

Molecular Weight: 534.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3c(F)cccc3F)c2)NC(=O)N1

Standard InChI:  InChI=1S/C27H21F3N6O3/c1-13-23(26(38)34-16-6-8-22-15(9-16)11-32-36-22)24(35-27(39)33-13)14-5-7-21(30)17(10-14)25(37)31-12-18-19(28)3-2-4-20(18)29/h2-11,24H,12H2,1H3,(H,31,37)(H,32,36)(H,34,38)(H2,33,35,39)

Standard InChI Key:  YJQKIQOVJOGHMP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3808621

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 534.50

Molecular Weight (Monoisotopic): 534.1627

AlogP: 4.18

#Rotatable Bonds: 6

Polar Surface Area: 128.01

Molecular Species: NEUTRAL

HBA: 4

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.87

CX Basic pKa: 1.71

CX LogP: 2.49

CX LogD: 2.49

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.25

Np Likeness Score: -1.80

References

1. Waldschmidt HV, Homan KT, Cruz-Rodríguez O, Cato MC, Waninger-Saroni J, Larimore KM, Cannavo A, Song J, Cheung JY, Kirchhoff PD, Koch WJ, Tesmer JJ, Larsen SD..  (2016)  Structure-Based Design, Synthesis, and Biological Evaluation of Highly Selective and Potent G Protein-Coupled Receptor Kinase 2 Inhibitors.,  59  (8): [PMID:27050625] [10.1021/acs.jmedchem.5b02000]

Source

Source(1):

• Scientific Literature