N-(4-((4-(3-(3-tert-Butyl-1-p-tolyl-1H-pyrazol-5-yl)ureido)-naphthalen-1-yloxy)methyl)yridin-2-yl)-2-morpholinoacetamide

ID: ALA3780667

PubChem CID: 45257075

Max Phase: Preclinical

Molecular Formula: C37H41N7O4

Molecular Weight: 647.78

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(NC(=O)CN4CCOCC4)c3)c3ccccc23)cc1

Standard InChI:  InChI=1S/C37H41N7O4/c1-25-9-11-27(12-10-25)44-34(22-32(42-44)37(2,3)4)41-36(46)39-30-13-14-31(29-8-6-5-7-28(29)30)48-24-26-15-16-38-33(21-26)40-35(45)23-43-17-19-47-20-18-43/h5-16,21-22H,17-20,23-24H2,1-4H3,(H,38,40,45)(H2,39,41,46)

Standard InChI Key:  UBWALTPIDHCQBF-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3780667

   N-(4-((4-(3-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)ureido)naphthalen-1-yloxy)methyl)pyridin-2-yl)-2-morpholinoacetamide

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: 647.78

Molecular Weight (Monoisotopic): 647.3220

AlogP: 6.52

#Rotatable Bonds: 9

Polar Surface Area: 122.64

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.20

CX Basic pKa: 4.80

CX LogP: 6.58

CX LogD: 6.58

Aromatic Rings: 5

Heavy Atoms: 48

QED Weighted: 0.17

Np Likeness Score: -1.77

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