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ID: ALA2312647
Max Phase: Preclinical
Molecular Formula: C23H31Cl2N7O
Molecular Weight: 492.46
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCNCC2)CC1
Standard InChI: InChI=1S/C23H31Cl2N7O/c1-32-10-6-18(7-11-32)30-22(33)19-14-28-23(27-13-15-12-16(24)2-3-20(15)25)31-21(19)29-17-4-8-26-9-5-17/h2-3,12,14,17-18,26H,4-11,13H2,1H3,(H,30,33)(H2,27,28,29,31)
Standard InChI Key: PESSXKPMVDCNQD-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: 492.46Molecular Weight (Monoisotopic): 491.1967AlogP: 3.38#Rotatable Bonds: 7Polar Surface Area: 94.21Molecular Species: BASEHBA: 7HBD: 4#RO5 Violations: 0HBA (Lipinski): 8HBD (Lipinski): 4#RO5 Violations (Lipinski): 0CX Acidic pKa: 13.87CX Basic pKa: 10.00CX LogP: 2.60CX LogD: -1.08Aromatic Rings: 2Heavy Atoms: 33QED Weighted: 0.47Np Likeness Score: -1.55
References 1. Powell NA, Hoffman JK, Ciske FL, Kohrt JT, Baxi SM, Peng YW, Zhong M, Catana C, Ohren J, Perrin LA, Edmunds JJ.. (2013) Optimization of highly selective 2,4-diaminopyrimidine-5-carboxamide inhibitors of Sky kinase., 23 (4): [PMID:23312943 ] [10.1016/j.bmcl.2012.12.028 ]
