(S)-2-((3,3-Dimethyl-1-oxo-1,3-dihydroisobenzofuran-5-yl)amino)-4-((2-hydroxy-1-phenylethyl)amino)-N-isopropylpyrimidine-5-carboxamide

ID: ALA4761304

PubChem CID: 142587251

Max Phase: Preclinical

Molecular Formula: C26H29N5O4

Molecular Weight: 475.55

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)NC(=O)c1cnc(Nc2ccc3c(c2)C(C)(C)OC3=O)nc1N[C@H](CO)c1ccccc1

Standard InChI:  InChI=1S/C26H29N5O4/c1-15(2)28-23(33)19-13-27-25(31-22(19)30-21(14-32)16-8-6-5-7-9-16)29-17-10-11-18-20(12-17)26(3,4)35-24(18)34/h5-13,15,21,32H,14H2,1-4H3,(H,28,33)(H2,27,29,30,31)/t21-/m1/s1

Standard InChI Key:  CYJPFBCHYRZAJL-OAQYLSRUSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4761304

    ---

Associated Targets(Human)

MAP4K1 Tchem Mitogen-activated protein kinase kinase kinase kinase 1 (947 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
IRAK4 Tchem Interleukin-1 receptor-associated kinase 4 (5917 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MAP4K3 Tchem Mitogen-activated protein kinase kinase kinase kinase 3 (674 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 475.55Molecular Weight (Monoisotopic): 475.2220AlogP: 3.91#Rotatable Bonds: 8
Polar Surface Area: 125.47Molecular Species: NEUTRALHBA: 8HBD: 4
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 11.62CX Basic pKa: 3.46CX LogP: 4.08CX LogD: 4.08
Aromatic Rings: 3Heavy Atoms: 35QED Weighted: 0.36Np Likeness Score: -0.55

References

1. Degnan AP,Kumi GK,Allard CW,Araujo EV,Johnson WL,Zimmermann K,Pearce BC,Sheriff S,Futran A,Li X,Locke GA,You D,Morrison J,Parrish KE,Stromko C,Murtaza A,Liu J,Johnson BM,Vite GD,Wittman MD.  (2021)  Discovery of Orally Active Isofuranones as Potent, Selective Inhibitors of Hematopoetic Progenitor Kinase 1.,  12  (3): [PMID:33732413] [10.1021/acsmedchemlett.0c00660]

Source