Methyl (4-(((4-(3-(3-(tert-Butyl)-1-(p-tolyl)-1H-pyrazol-5-yl)-ureido)naphthalen-1-yl)oxy)ethyl)pyridin-2-yl)carbamate

ID: ALA3781532

PubChem CID: 127031109

Max Phase: Preclinical

Molecular Formula: C34H36N6O4

Molecular Weight: 592.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)Nc1cc(CCOc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1

Standard InChI:  InChI=1S/C34H36N6O4/c1-22-10-12-24(13-11-22)40-31(21-29(39-40)34(2,3)4)38-32(41)36-27-14-15-28(26-9-7-6-8-25(26)27)44-19-17-23-16-18-35-30(20-23)37-33(42)43-5/h6-16,18,20-21H,17,19H2,1-5H3,(H,35,37,42)(H2,36,38,41)

Standard InChI Key:  ZNGVEWWGDVLDRD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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 40 44  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3781532

   ---

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: 592.70

Molecular Weight (Monoisotopic): 592.2798

AlogP: 7.47

#Rotatable Bonds: 8

Polar Surface Area: 119.40

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.31

CX Basic pKa: 4.04

CX LogP: 7.82

CX LogD: 7.82

Aromatic Rings: 5

Heavy Atoms: 44

QED Weighted: 0.17

Np Likeness Score: -1.36

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