1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(4-methyl-3-(4-(pyridin-3-yl)pyrimidin-2-ylamino)phenyl)urea

ID: ALA1213973

PubChem CID: 46919122

Max Phase: Preclinical

Molecular Formula: C31H32N8O

Molecular Weight: 532.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1

Standard InChI:  InChI=1S/C31H32N8O/c1-20-8-12-24(13-9-20)39-28(18-27(38-39)31(3,4)5)37-30(40)34-23-11-10-21(2)26(17-23)36-29-33-16-14-25(35-29)22-7-6-15-32-19-22/h6-19H,1-5H3,(H,33,35,36)(H2,34,37,40)

Standard InChI Key:  BBZXKDAPACZAMH-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1213973

   1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(4-methyl-3-(4-(pyridin-3-yl)pyrimidin-2-ylamino)phenyl)urea

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: 532.65

Molecular Weight (Monoisotopic): 532.2699

AlogP: 7.03

#Rotatable Bonds: 6

Polar Surface Area: 109.65

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.41

CX Basic pKa: 4.27

CX LogP: 7.26

CX LogD: 7.26

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.22

Np Likeness Score: -1.99

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