3-(4-(3-phenylureido)-1H-pyrazol-1-yl)-N-(3,4,5-trimethoxyphenyl)benzamide

ID: ALA1233747

PubChem CID: 49867175

Max Phase: Preclinical

Molecular Formula: C26H25N5O5

Molecular Weight: 487.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4)cn3)c2)cc(OC)c1OC

Standard InChI:  InChI=1S/C26H25N5O5/c1-34-22-13-19(14-23(35-2)24(22)36-3)28-25(32)17-8-7-11-21(12-17)31-16-20(15-27-31)30-26(33)29-18-9-5-4-6-10-18/h4-16H,1-3H3,(H,28,32)(H2,29,30,33)

Standard InChI Key:  RQEFLPVRZJPIAZ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1233747

   3-{4-[(Phenylcarbamoyl)amino]-1h-Pyrazol-1-Yl}-N-(3,4,5-Trimethoxyphenyl)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: 487.52

Molecular Weight (Monoisotopic): 487.1856

AlogP: 4.79

#Rotatable Bonds: 8

Polar Surface Area: 115.74

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.76

CX Basic pKa: 0.78

CX LogP: 3.82

CX LogD: 3.82

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.33

Np Likeness Score: -1.60

References

1. Koch P, Gehringer M, Laufer SA..  (2015)  Inhibitors of c-Jun N-terminal kinases: an update.,  58  (1): [PMID:25415535] [10.1021/jm501212r]

Source

Source(1):

• Scientific Literature