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ID: ALA4072630
Max Phase: Preclinical
Molecular Formula: C23H23F2N5O
Molecular Weight: 423.47
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: Cn1cc(-c2cc3c(cc2C(F)F)N(c2ccc4c(c2)n(C)c(=O)n4C)CCC3)cn1
Standard InChI: InChI=1S/C23H23F2N5O/c1-27-13-15(12-26-27)17-9-14-5-4-8-30(20(14)11-18(17)22(24)25)16-6-7-19-21(10-16)29(3)23(31)28(19)2/h6-7,9-13,22H,4-5,8H2,1-3H3
Standard InChI Key: QZTRJRAVSCCLRR-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: 423.47Molecular Weight (Monoisotopic): 423.1871AlogP: 4.30#Rotatable Bonds: 3Polar Surface Area: 47.99Molecular Species: NEUTRALHBA: 6HBD: 0#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 1.82CX LogP: 3.85CX LogD: 3.85Aromatic Rings: 4Heavy Atoms: 31QED Weighted: 0.49Np Likeness Score: -1.67
References 1. Bronner SM, Murray J, Romero FA, Lai KW, Tsui V, Cyr P, Beresini MH, de Leon Boenig G, Chen Z, Choo EF, Clark KR, Crawford TD, Jayaram H, Kaufman S, Li R, Li Y, Liao J, Liang X, Liu W, Ly J, Maher J, Wai J, Wang F, Zheng A, Zhu X, Magnuson S.. (2017) A Unique Approach to Design Potent and Selective Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP) Inhibitors., 60 (24): [PMID:29155580 ] [10.1021/acs.jmedchem.7b01372 ]
