N-(1-(2-((4-(3-(3-(tert-Butyl)-1-(p-tolyl)-1H-pyrazol-5-yl)-ureido)naphthalen-1-yl)oxy)ethyl)-1H-imidazol-2-yl)-acetamide

ID: ALA3782009

PubChem CID: 127030791

Max Phase: Preclinical

Molecular Formula: C32H35N7O3

Molecular Weight: 565.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1nccn1CCOc1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(C)cc2)c2ccccc12

Standard InChI:  InChI=1S/C32H35N7O3/c1-21-10-12-23(13-11-21)39-29(20-28(37-39)32(3,4)5)36-31(41)35-26-14-15-27(25-9-7-6-8-24(25)26)42-19-18-38-17-16-33-30(38)34-22(2)40/h6-17,20H,18-19H2,1-5H3,(H,33,34,40)(H2,35,36,41)

Standard InChI Key:  PPJBCBIGKHEBIQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -5.2305    5.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6288   -3.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8122  -10.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0203  -11.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7218   -6.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4254   -7.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2123   -5.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9155   -6.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 27 31  1  0
 32 33  1  0
 32 35  2  0
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 35 37  1  0
 34 38  1  0
 27 32  1  0
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 26 31  1  0
 16 23  1  0
 12 13  1  0
 11 12  1  0
  9 10  1  0
  4  5  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3782009

   ---

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: 565.68

Molecular Weight (Monoisotopic): 565.2801

AlogP: 6.51

#Rotatable Bonds: 8

Polar Surface Area: 115.10

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.89

CX Basic pKa: 3.28

CX LogP: 6.40

CX LogD: 6.39

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.20

Np Likeness Score: -1.58

References

1. Onions ST, Ito K, Charron CE, Brown RJ, Colucci M, Frickel F, Hardy G, Joly K, King-Underwood J, Kizawa Y, Knowles I, Murray PJ, Novak A, Rani A, Rapeport G, Smith A, Strong P, Taddei DM, Williams JG..  (2016)  Discovery of Narrow Spectrum Kinase Inhibitors: New Therapeutic Agents for the Treatment of COPD and Steroid-Resistant Asthma.,  59  (5): [PMID:26800309] [10.1021/acs.jmedchem.5b01029]

Source

Source(1):

• Scientific Literature