1-(7-isopropoxynaphthalen-1-yl)-4-ureido-1H-pyrazole-3-carboxamide

ID: ALA5169921

PubChem CID: 73386655

Max Phase: Preclinical

Molecular Formula: C18H19N5O3

Molecular Weight: 353.38

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)Oc1ccc2cccc(-n3cc(NC(N)=O)c(C(N)=O)n3)c2c1

Standard InChI:  InChI=1S/C18H19N5O3/c1-10(2)26-12-7-6-11-4-3-5-15(13(11)8-12)23-9-14(21-18(20)25)16(22-23)17(19)24/h3-10H,1-2H3,(H2,19,24)(H3,20,21,25)

Standard InChI Key:  GYKHVLWAQGEZTM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -0.3983   -1.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983   -2.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1085   -2.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3192   -2.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437   -0.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584   -1.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1730   -0.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584   -2.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7775    0.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5227    1.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4430    0.3736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2853    1.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6979    2.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397    1.8727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9353    1.8727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7605    1.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1730    2.5874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1730    1.1581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
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  4  3  2  0
  5  4  1  0
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  3  7  1  0
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  8 11  1  0
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M  END

Associated Targets(Human)

ITK Tclin Tyrosine-protein kinase ITK/TSK (3699 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 353.38Molecular Weight (Monoisotopic): 353.1488AlogP: 2.40#Rotatable Bonds: 5
Polar Surface Area: 125.26Molecular Species: NEUTRALHBA: 5HBD: 3
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 5#RO5 Violations (Lipinski):
CX Acidic pKa: 11.73CX Basic pKa: CX LogP: 2.45CX LogD: 2.45
Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.65Np Likeness Score: -1.43

References

1. Pan Y, Mader MM..  (2022)  Principles of Kinase Allosteric Inhibition and Pocket Validation.,  65  (7.0): [PMID:35312319] [10.1021/acs.jmedchem.2c00073]

Source