US8933228, 4

ID: ALA3695570

PubChem CID: 44467597

Max Phase: Preclinical

Molecular Formula: C29H26N8O3

Molecular Weight: 534.58

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)c3ncccc23)n(-c2ccccc2)n1

Standard InChI:  InChI=1S/C29H26N8O3/c1-29(2,3)22-16-23(37(36-22)17-8-5-4-6-9-17)33-27(38)32-19-11-12-20(24-18(19)10-7-14-30-24)40-21-13-15-31-26-25(21)34-28(39)35-26/h4-16H,1-3H3,(H2,32,33,38)(H2,31,34,35,39)

Standard InChI Key:  BMJIPGXVDYVSGD-UHFFFAOYSA-N

Molfile:  

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M  END

Associated Targets(Human)

MAPK12 Tchem MAP kinase p38 gamma (2776 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SRC Tclin Tyrosine-protein kinase SRC (10310 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MAPK14 Tchem MAP kinase p38 alpha (12866 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HCK Tclin Tyrosine-protein kinase HCK (2743 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 534.58Molecular Weight (Monoisotopic): 534.2128AlogP: 5.72#Rotatable Bonds: 5
Polar Surface Area: 142.61Molecular Species: NEUTRALHBA: 7HBD: 4
#RO5 Violations: 2HBA (Lipinski): 11HBD (Lipinski): 4#RO5 Violations (Lipinski): 3
CX Acidic pKa: 10.55CX Basic pKa: 4.17CX LogP: 5.43CX LogD: 5.43
Aromatic Rings: 6Heavy Atoms: 40QED Weighted: 0.22Np Likeness Score: -1.46

References

1.  (2015)  Respiratory formulations and compounds for use therein, 

Source

Source(1):