N-(4-(5-Amino-1-(4-methoxybenzyl)-1H-pyrazol-4-ylcarbamoyl)-3-methylphenyl)-2-chloroisonicotinamide

ID: ALA1684794

PubChem CID: 53326263

Max Phase: Preclinical

Molecular Formula: C25H23ClN6O3

Molecular Weight: 490.95

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)c4ccnc(Cl)c4)ccc3C)c2N)cc1

Standard InChI:  InChI=1S/C25H23ClN6O3/c1-15-3-6-18(30-24(33)17-9-10-28-22(26)11-17)12-20(15)25(34)31-21-13-29-32(23(21)27)14-16-4-7-19(35-2)8-5-16/h3-13H,14,27H2,1-2H3,(H,30,33)(H,31,34)

Standard InChI Key:  PTQGOVTVBLGATN-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1684794

   N-[3-[[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]-4-methylphenyl]-2-chloropyridine-4-carboxamide

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: 490.95

Molecular Weight (Monoisotopic): 490.1520

AlogP: 4.38

#Rotatable Bonds: 7

Polar Surface Area: 124.16

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.69

CX LogP: 3.53

CX LogD: 3.53

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.33

Np Likeness Score: -1.89

References

1. Kim MH, Kim M, Yu H, Kim H, Yoo KH, Sim T, Hah JM..  (2011)  Structure based design and syntheses of amino-1H-pyrazole amide derivatives as selective Raf kinase inhibitors in melanoma cells.,  19  (6): [PMID:21353571] [10.1016/j.bmc.2011.01.067]

Source

Source(1):

• Scientific Literature