(R)-3-Methyl-4-(5-morpholino-2-(1H-pyrazol-3-yl)thiazolo[5,4-d]pyrimidin-7-yl)morpholine

ID: ALA4451234

Chembl Id: CHEMBL4451234

PubChem CID: 155522220

Max Phase: Preclinical

Molecular Formula: C17H21N7O2S

Molecular Weight: 387.47

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  C[C@@H]1COCCN1c1nc(N2CCOCC2)nc2sc(-c3cc[nH]n3)nc12

Standard InChI:  InChI=1S/C17H21N7O2S/c1-11-10-26-9-6-24(11)14-13-16(27-15(19-13)12-2-3-18-22-12)21-17(20-14)23-4-7-25-8-5-23/h2-3,11H,4-10H2,1H3,(H,18,22)/t11-/m1/s1

Standard InChI Key:  BBZWEBFUJOPWDO-LLVKDONJSA-N

Alternative Forms

  1. Parent:

    ALA4451234

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Associated Targets(Human)

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Mtor Serine/threonine-protein kinase mTOR (114 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: 387.47Molecular Weight (Monoisotopic): 387.1477AlogP: 1.54#Rotatable Bonds: 3
Polar Surface Area: 92.29Molecular Species: NEUTRALHBA: 9HBD: 1
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 11.59CX Basic pKa: 3.72CX LogP: 2.74CX LogD: 2.74
Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.72Np Likeness Score: -1.63

References

1. Bonazzi S, Goold CP, Gray A, Thomsen NM, Nunez J, Karki RG, Gorde A, Biag JD, Malik HA, Sun Y, Liang G, Lubicka D, Salas S, Labbe-Giguere N, Keaney EP, McTighe S, Liu S, Deng L, Piizzi G, Lombardo F, Burdette D, Dodart JC, Wilson CJ, Peukert S, Curtis D, Hamann LG, Murphy LO..  (2020)  Discovery of a Brain-Penetrant ATP-Competitive Inhibitor of the Mechanistic Target of Rapamycin (mTOR) for CNS Disorders.,  63  (3): [PMID:31955578] [10.1021/acs.jmedchem.9b01398]

Source