N4-Cyclopropyl-N2-(quinolin-3-yl)-5-(trifluoromethyl)-pyrimidine-2,4-diamine

ID: ALA4792540

Chembl Id: CHEMBL4792540

PubChem CID: 118905947

Max Phase: Preclinical

Molecular Formula: C17H14F3N5

Molecular Weight: 345.33

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1cnc(Nc2cnc3ccccc3c2)nc1NC1CC1

Standard InChI:  InChI=1S/C17H14F3N5/c18-17(19,20)13-9-22-16(25-15(13)23-11-5-6-11)24-12-7-10-3-1-2-4-14(10)21-8-12/h1-4,7-9,11H,5-6H2,(H2,22,23,24,25)

Standard InChI Key:  NZHAYLOASLDRJN-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4792540

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Associated Targets(Human)

ULK1 Tchem Serine/threonine-protein kinase ULK1 (1002 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: 345.33Molecular Weight (Monoisotopic): 345.1201AlogP: 4.36#Rotatable Bonds: 4
Polar Surface Area: 62.73Molecular Species: NEUTRALHBA: 5HBD: 2
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 12.00CX Basic pKa: 4.63CX LogP: 3.74CX LogD: 3.74
Aromatic Rings: 3Heavy Atoms: 25QED Weighted: 0.74Np Likeness Score: -1.52

References

1. Ren H,Bakas NA,Vamos M,Chaikuad A,Limpert AS,Wimer CD,Brun SN,Lambert LJ,Tautz L,Celeridad M,Sheffler DJ,Knapp S,Shaw RJ,Cosford NDP.  (2020)  Design, Synthesis, and Characterization of an Orally Active Dual-Specific ULK1/2 Autophagy Inhibitor that Synergizes with the PARP Inhibitor Olaparib for the Treatment of Triple-Negative Breast Cancer.,  63  (23): [PMID:33200929] [10.1021/acs.jmedchem.0c00873]

Source