3-(1-(3-(3,4-Dimethyl-7-oxo-2-(p-tolyl)-2H-pyrazolo[3,4-d]-pyridazin-6(7H)-yl)propanoyl)piperidin-4-yl)-2-(2-fluorophenyl)-2,3-dihydroquinazolin-4(1H)-one

ID: ALA4061005

PubChem CID: 137636143

Max Phase: Preclinical

Molecular Formula: C36H36FN7O3

Molecular Weight: 633.73

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2nc3c(=O)n(CCC(=O)N4CCC(N5C(=O)c6ccccc6NC5c5ccccc5F)CC4)nc(C)c3c2C)cc1

Standard InChI:  InChI=1S/C36H36FN7O3/c1-22-12-14-26(15-13-22)44-24(3)32-23(2)39-42(36(47)33(32)40-44)21-18-31(45)41-19-16-25(17-20-41)43-34(27-8-4-6-10-29(27)37)38-30-11-7-5-9-28(30)35(43)46/h4-15,25,34,38H,16-21H2,1-3H3

Standard InChI Key:  CEYOESHORJKVDW-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

  1. Parent:

    ALA4061005

    ---

Associated Targets(Human)

PDE6D Tclin Phosphodiesterase 6D (241 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CAPAN-1 (772 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: 633.73Molecular Weight (Monoisotopic): 633.2864AlogP: 5.29#Rotatable Bonds: 6
Polar Surface Area: 105.36Molecular Species: NEUTRALHBA: 8HBD: 1
#RO5 Violations: 2HBA (Lipinski): 10HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.31CX Basic pKa: CX LogP: 4.85CX LogD: 4.85
Aromatic Rings: 5Heavy Atoms: 47QED Weighted: 0.27Np Likeness Score: -1.61

References

1. Jiang Y, Zhuang C, Chen L, Lu J, Dong G, Miao Z, Zhang W, Li J, Sheng C..  (2017)  Structural Biology-Inspired Discovery of Novel KRAS-PDEδ Inhibitors.,  60  (22): [PMID:28929751] [10.1021/acs.jmedchem.7b01243]
2. Jiang Y, Zhuang C, Chen L, Lu J, Dong G, Miao Z, Zhang W, Li J, Sheng C..  (2017)  Structural Biology-Inspired Discovery of Novel KRAS-PDEδ Inhibitors.,  60  (22): [PMID:28929751] [10.1021/acs.jmedchem.7b01243]
3. Jiang Y, Zhuang C, Chen L, Lu J, Dong G, Miao Z, Zhang W, Li J, Sheng C..  (2017)  Structural Biology-Inspired Discovery of Novel KRAS-PDEδ Inhibitors.,  60  (22): [PMID:28929751] [10.1021/acs.jmedchem.7b01243]

Source