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(S)-6-methoxy-N-(2-((R)-1-methylpyrrolidin-3-yloxy)-4-(1H-pyrazol-4-yl)phenyl)chroman-3-carboxamide ID: ALA3221811
Chembl Id: CHEMBL3221811
PubChem CID: 90668077
Max Phase: Preclinical
Molecular Formula: C25H28N4O4
Molecular Weight: 448.52
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1O[C@@H]1CCN(C)C1)CO2
Standard InChI: InChI=1S/C25H28N4O4/c1-29-8-7-21(14-29)33-24-11-16(19-12-26-27-13-19)3-5-22(24)28-25(30)18-9-17-10-20(31-2)4-6-23(17)32-15-18/h3-6,10-13,18,21H,7-9,14-15H2,1-2H3,(H,26,27)(H,28,30)/t18-,21+/m0/s1
Standard InChI Key: OZBHPAKTNOSDFP-GHTZIAJQSA-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: 448.52Molecular Weight (Monoisotopic): 448.2111AlogP: 3.36#Rotatable Bonds: 6Polar Surface Area: 88.71Molecular Species: NEUTRALHBA: 6HBD: 2#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 12.19CX Basic pKa: 8.43CX LogP: 2.72CX LogD: 1.65Aromatic Rings: 3Heavy Atoms: 33QED Weighted: 0.60Np Likeness Score: -1.05
References 1. Chen YT, Vojkovsky T, Fang X, Pocas JR, Grant W, Handy AMW, Schroter T, LoGrasso P, Bannister TD, Feng Y. (2011) Asymmetric synthesis of potent chroman-based Rho kinase (ROCK-II) inhibitors, 2 (1): [10.1039/C0MD00194E ]