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2-((2-((2-methoxy-4-(vinylsulfonamidomethyl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)-N-methylbenzamide ID: ALA4447191
Chembl Id: CHEMBL4447191
PubChem CID: 155519032
Max Phase: Preclinical
Molecular Formula: C24H25N7O4S
Molecular Weight: 507.58
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: C=CS(=O)(=O)NCc1ccc(Nc2nc(Nc3ccccc3C(=O)NC)c3cc[nH]c3n2)c(OC)c1
Standard InChI: InChI=1S/C24H25N7O4S/c1-4-36(33,34)27-14-15-9-10-19(20(13-15)35-3)29-24-30-21-17(11-12-26-21)22(31-24)28-18-8-6-5-7-16(18)23(32)25-2/h4-13,27H,1,14H2,2-3H3,(H,25,32)(H3,26,28,29,30,31)
Standard InChI Key: QLHGJAKMFFAJBU-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 507.58Molecular Weight (Monoisotopic): 507.1689AlogP: 3.38#Rotatable Bonds: 10Polar Surface Area: 150.13Molecular Species: NEUTRALHBA: 8HBD: 5#RO5 Violations: 1HBA (Lipinski): 11HBD (Lipinski): 5#RO5 Violations (Lipinski): 2CX Acidic pKa: 11.52CX Basic pKa: 5.74CX LogP: 4.06CX LogD: 4.06Aromatic Rings: 4Heavy Atoms: 36QED Weighted: 0.22Np Likeness Score: -1.25
References 1. Rowlands RA, Cato MC, Waldschmidt HV, Bouley RA, Chen Q, Avramova L, Larsen SD, Tesmer JJG, White AD.. (2019) Structure-Based Design of Selective, Covalent G Protein-Coupled Receptor Kinase 5 Inhibitors., 10 (12): [PMID:31857838 ] [10.1021/acsmedchemlett.9b00365 ]