US9163007, 262

ID: ALA3975457

PubChem CID: 68989820

Max Phase: Preclinical

Molecular Formula: C27H25N7O

Molecular Weight: 463.55

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  NC(=O)N(Cc1ccccc1)c1n[nH]c2ccc(-c3nnn(Cc4ccccc4)c3C3CC3)cc12

Standard InChI:  InChI=1S/C27H25N7O/c28-27(35)33(16-18-7-3-1-4-8-18)26-22-15-21(13-14-23(22)29-31-26)24-25(20-11-12-20)34(32-30-24)17-19-9-5-2-6-10-19/h1-10,13-15,20H,11-12,16-17H2,(H2,28,35)(H,29,31)

Standard InChI Key:  SDSSLQLKDBAKDH-UHFFFAOYSA-N

Molfile:  

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M  END

Associated Targets(Human)

CDC7 Tchem Cell division cycle 7-related protein kinase (1385 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: 463.55Molecular Weight (Monoisotopic): 463.2121AlogP: 4.83#Rotatable Bonds: 7
Polar Surface Area: 105.72Molecular Species: NEUTRALHBA: 5HBD: 2
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 11.08CX Basic pKa: 0.62CX LogP: 4.81CX LogD: 4.81
Aromatic Rings: 5Heavy Atoms: 35QED Weighted: 0.36Np Likeness Score: -1.34

References

1.  (2015)  5-substituted indazoles as kinase inhibitors, 

Source

Source(1):