4-(4-(3-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)ureido)phenoxy)-N-methylpicolinamide

ID: ALA1213974

PubChem CID: 11947957

Max Phase: Preclinical

Molecular Formula: C28H30N6O3

Molecular Weight: 498.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cc2)ccn1

Standard InChI:  InChI=1S/C28H30N6O3/c1-18-6-10-20(11-7-18)34-25(17-24(33-34)28(2,3)4)32-27(36)31-19-8-12-21(13-9-19)37-22-14-15-30-23(16-22)26(35)29-5/h6-17H,1-5H3,(H,29,35)(H2,31,32,36)

Standard InChI Key:  HOHLGEPKIHZUGO-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1213974

   4-(4-(3-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)ureido)phenoxy)-N-methylpicolinamide

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: 498.59

Molecular Weight (Monoisotopic): 498.2379

AlogP: 5.67

#Rotatable Bonds: 6

Polar Surface Area: 110.17

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.48

CX Basic pKa: 3.06

CX LogP: 5.48

CX LogD: 5.48

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.32

Np Likeness Score: -1.61

References

1. Dietrich J, Hulme C, Hurley LH..  (2010)  The design, synthesis, and evaluation of 8 hybrid DFG-out allosteric kinase inhibitors: a structural analysis of the binding interactions of Gleevec, Nexavar, and BIRB-796.,  18  (15): [PMID:20621496] [10.1016/j.bmc.2010.05.063]

Source

Source(1):

• Scientific Literature