1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(3-((pyridin-3-yloxy)methyl)-1H-pyrazol-5-yl)urea

ID: ALA1084269

Cas Number: 1166393-85-6

PubChem CID: 25203958

Product Number: P651173, Order Now?

Max Phase: Preclinical

Molecular Formula: C24H27N7O2

Molecular Weight: 445.53

Molecule Type: Small molecule

Names and Identifiers

Synonyms: PF-4618433 | 1166393-85-6|PF-4618433|PF4618433|1-(3-(tert-butyl)-1-(p-tolyl)-1H-pyrazol-5-yl)-3-(3-((pyridin-3-yloxy)methyl)-1H-pyrazol-5-yl)urea|CHEMBL1084269|1-[5-tert-butyl-2-(4-methylphenyl)-1,2-dihydro-3H-pyrazol-3-ylidene]-3-{3-[(pyridin-3-yloxy)methyl]-1H-pyrazol-5-yl}urea|1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[5-(pyridin-3-yloxymethyl)-1H-pyrazol-3-yl]urea|3fzt|BCP29572|EX-A1856|BDBM50318872|AKOS037643407|NCGC00387034-01|AC-36215|AS-16299|HY-18312|CS-0007417|A898958|PF-461843Show More⌵

Canonical SMILES:  Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(COc3cccnc3)n[nH]2)cc1

Standard InChI:  InChI=1S/C24H27N7O2/c1-16-7-9-18(10-8-16)31-22(13-20(30-31)24(2,3)4)27-23(32)26-21-12-17(28-29-21)15-33-19-6-5-11-25-14-19/h5-14H,15H2,1-4H3,(H3,26,27,28,29,32)

Standard InChI Key:  NJARPUHZDSAXPL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    9.4129  -19.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2366  -19.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6337  -18.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1967  -18.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5866  -17.4780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4112  -17.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8012  -16.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6219  -16.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8559  -15.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1757  -15.4407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5215  -15.9435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5625  -15.4876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2823  -15.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9914  -15.4691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2930  -16.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7120  -15.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9849  -16.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8097  -16.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0497  -15.8409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3729  -15.3690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2155  -17.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8004  -18.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0406  -17.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6234  -18.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3571  -14.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0646  -14.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0480  -13.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3247  -12.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6165  -13.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6366  -14.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3067  -12.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
  7  8  1  0
 15 17  2  0
 16 18  1  0
 18 19  2  0
  8  9  1  0
  9 10  1  0
  4  5  1  0
  2  3  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  1  0
  5  6  2  0
 20 23  1  0
  6  1  1  0
 23 24  1  0
 10 11  2  0
 23 25  1  0
 11 12  1  0
 23 26  1  0
 12 13  1  0
 13  9  2  0
 27 28  2  0
  1  2  2  0
 28 29  1  0
 11 14  1  0
 29 30  2  0
  5  7  1  0
 30 31  1  0
 14 15  1  0
 31 32  2  0
 32 27  1  0
 22 27  1  0
  3  4  2  0
 30 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1084269

   PF-4618433

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: 445.53

Molecular Weight (Monoisotopic): 445.2226

AlogP: 4.82

#Rotatable Bonds: 6

Polar Surface Area: 109.75

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.82

CX Basic pKa: 4.78

CX LogP: 4.56

CX LogD: 4.56

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.39

Np Likeness Score: -2.11

References

1. Allen JG, Fotsch C, Babij P..  (2010)  Emerging targets in osteoporosis disease modification.,  53  (11): [PMID:20218623] [10.1021/jm9018756]

2. Bhattacharya SK, Aspnes GE, Bagley SW, Boehm M, Brosius AD, Buckbinder L, Chang JS, Dibrino J, Eng H, Frederick KS, Griffith DA, Griffor MC, Guimarães CR, Guzman-Perez A, Han S, Kalgutkar AS, Klug-McLeod J, Garcia-Irizarry C, Li J, Lippa B, Price DA, Southers JA, Walker DP, Wei L, Xiao J, Zawistoski MP, Zhao X..  (2012)  Identification of novel series of pyrazole and indole-urea based DFG-out PYK2 inhibitors.,  22  (24): [PMID:23153798] [10.1016/j.bmcl.2012.10.039]

Source

Source(1):

• Scientific Literature