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US9394297, 450 ID: ALA3979678
Chembl Id: CHEMBL3979678
PubChem CID: 89782019
Max Phase: Preclinical
Molecular Formula: C20H23N5O2
Molecular Weight: 365.44
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(C)c(NC(C)(C)C)nc34)[nH]c21
Standard InChI: InChI=1S/C20H23N5O2/c1-10-15-13(17(26)21-10)9-14(22-15)11-7-6-8-12-16(11)23-19(24-20(2,3)4)25(5)18(12)27/h6-10,22H,1-5H3,(H,21,26)(H,23,24)/t10-/m1/s1
Standard InChI Key: HLPARXMUJBJYFM-SNVBAGLBSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 365.44Molecular Weight (Monoisotopic): 365.1852AlogP: 2.94#Rotatable Bonds: 2Polar Surface Area: 91.81Molecular Species: NEUTRALHBA: 5HBD: 3#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski): 0CX Acidic pKa: 10.98CX Basic pKa: 3.98CX LogP: 1.86CX LogD: 1.86Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.65Np Likeness Score: -0.39
References 1. (2016) Amides as pim inhibitors, 2. Wang HL, Andrews KL, Booker SK, Canon J, Cee VJ, Chavez F, Chen Y, Eastwood H, Guerrero N, Herberich B, Hickman D, Lanman BA, Laszlo J, Lee MR, Lipford JR, Mattson B, Mohr C, Nguyen Y, Norman MH, Pettus LH, Powers D, Reed AB, Rex K, Sastri C, Tamayo N, Wang P, Winston JT, Wu B, Wu Q, Wu T, Wurz RP, Xu Y, Zhou Y, Tasker AS.. (2019) Discovery of ( R)-8-(6-Methyl-4-oxo-1,4,5,6-tetrahydropyrrolo[3,4- b]pyrrol-2-yl)-3-(1-methylcyclopropyl)-2-((1-methylcyclopropyl)amino)quinazolin-4(3 H)-one, a Potent and Selective Pim-1/2 Kinase Inhibitor for Hematological Malignancies., 62 (3): [PMID:30624936 ] [10.1021/acs.jmedchem.8b01733 ] 3. Pettus LH, Andrews KL, Booker SK, Chen J, Cee VJ, Chavez F, Chen Y, Eastwood H, Guerrero N, Herberich B, Hickman D, Lanman BA, Laszlo J, Lee MR, Lipford JR, Mattson B, Mohr C, Nguyen Y, Norman MH, Powers D, Reed AB, Rex K, Sastri C, Tamayo N, Wang P, Winston JT, Wu B, Wu T, Wurz RP, Xu Y, Zhou Y, Tasker AS, Wang HL.. (2016) Discovery and Optimization of Quinazolinone-pyrrolopyrrolones as Potent and Orally Bioavailable Pan-Pim Kinase Inhibitors., 59 (13): [PMID:27285051 ] [10.1021/acs.jmedchem.6b00610 ]
