The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
SID22407626 ID: ALA1506966
Chembl Id: CHEMBL1506966
PubChem CID: 5228073
Max Phase: Preclinical
Molecular Formula: C26H23N5O3S
Molecular Weight: 485.57
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc(-c2nnc(SC(C(=O)c3c[nH]c4ccccc34)c3ccccc3)n2N)cc1OC
Standard InChI: InChI=1S/C26H23N5O3S/c1-33-21-13-12-17(14-22(21)34-2)25-29-30-26(31(25)27)35-24(16-8-4-3-5-9-16)23(32)19-15-28-20-11-7-6-10-18(19)20/h3-15,24,28H,27H2,1-2H3
Standard InChI Key: XEMJLSFPVMSMKU-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
Calculated Properties Molecular Weight: 485.57Molecular Weight (Monoisotopic): 485.1522AlogP: 4.87#Rotatable Bonds: 8Polar Surface Area: 108.05Molecular Species: NEUTRALHBA: 8HBD: 2#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 12.54CX Basic pKa: 1.63CX LogP: 3.91CX LogD: 3.91Aromatic Rings: 5Heavy Atoms: 35QED Weighted: 0.18Np Likeness Score: -1.26
References 1. PubChem BioAssay data set,