N-(5-Amino-1-(4-methoxybenzyl)-1H-pyrazol-4-yl)-2-methyl-5-(3-(3-methylisoxazol-5-yl)ureido)benzamide

ID: ALA1684816

PubChem CID: 53320986

Max Phase: Preclinical

Molecular Formula: C24H25N7O4

Molecular Weight: 475.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)Nc4cc(C)no4)ccc3C)c2N)cc1

Standard InChI:  InChI=1S/C24H25N7O4/c1-14-4-7-17(27-24(33)29-21-10-15(2)30-35-21)11-19(14)23(32)28-20-12-26-31(22(20)25)13-16-5-8-18(34-3)9-6-16/h4-12H,13,25H2,1-3H3,(H,28,32)(H2,27,29,33)

Standard InChI Key:  OUDIZFGOTMDWDV-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1684816

   N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-[(3-methyl-1,2-oxazol-5-yl)carbamoylamino]benzamide

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: 475.51

Molecular Weight (Monoisotopic): 475.1968

AlogP: 4.02

#Rotatable Bonds: 7

Polar Surface Area: 149.33

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.08

CX Basic pKa: 2.69

CX LogP: 2.56

CX LogD: 2.11

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.32

Np Likeness Score: -2.07

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