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ID: ALA1700017
Max Phase: Preclinical
Molecular Formula: C22H26N2O3
Molecular Weight: 366.46
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: COc1ccc(NC(=O)CN(C)C(=O)C2(c3ccccc3)CCCC2)cc1
Standard InChI: InChI=1S/C22H26N2O3/c1-24(16-20(25)23-18-10-12-19(27-2)13-11-18)21(26)22(14-6-7-15-22)17-8-4-3-5-9-17/h3-5,8-13H,6-7,14-16H2,1-2H3,(H,23,25)
Standard InChI Key: DKCHMKRLQSFONS-UHFFFAOYSA-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
Properties Molecular Weight: 366.46Molecular Weight (Monoisotopic): 366.1943AlogP: 3.60#Rotatable Bonds: 6Polar Surface Area: 58.64Molecular Species: NEUTRALHBA: 3HBD: 1#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: 13.95CX Basic pKa: CX LogP: 3.53CX LogD: 3.53Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.85Np Likeness Score: -1.21
References 1. PubChem BioAssay data set, 2. Tian X, Suarez D, Thomson D, Li W, King EA, LaFrance L, Boehm J, Barton L, Di Marco C, Martyr C, Thalji R, Medina J, Knight S, Heerding D, Gao E, Nartey E, Cecconie T, Nixon C, Zhang G, Berrodin TJ, Phelps C, Patel A, Bai X, Lind K, Prabhu N, Messer J, Zhu Z, Shewchuk L, Reid R, Graves AP, McHugh C, Mangatt B.. (2022) Discovery of Proline-Based p300/CBP Inhibitors Using DNA-Encoded Library Technology in Combination with High-Throughput Screening., 65 (21.0): [PMID:36302181 ] [10.1021/acs.jmedchem.2c00670 ]
