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(R)-4-(2-(Cyclopropylmethylamino)pyridin-4-yl)-N-(1-(3-methoxyphenyl)ethyl)benzamide ID: ALA4556370
Chembl Id: CHEMBL4556370
PubChem CID: 155556732
Max Phase: Preclinical
Molecular Formula: C25H27N3O2
Molecular Weight: 401.51
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccnc(NCC4CC4)c3)cc2)c1
Standard InChI: InChI=1S/C25H27N3O2/c1-17(21-4-3-5-23(14-21)30-2)28-25(29)20-10-8-19(9-11-20)22-12-13-26-24(15-22)27-16-18-6-7-18/h3-5,8-15,17-18H,6-7,16H2,1-2H3,(H,26,27)(H,28,29)/t17-/m1/s1
Standard InChI Key: SCOXTVBTPMVBKV-QGZVFWFLSA-N
Associated Targets(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: 401.51Molecular Weight (Monoisotopic): 401.2103AlogP: 5.07#Rotatable Bonds: 8Polar Surface Area: 63.25Molecular Species: NEUTRALHBA: 4HBD: 2#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: 6.47CX LogP: 4.31CX LogD: 4.26Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.55Np Likeness Score: -0.95
References 1. Hobson AD, Judge RA, Aguirre AL, Brown BS, Cui Y, Ding P, Dominguez E, DiGiammarino E, Egan DA, Freiberg GM, Gopalakrishnan SM, Harris CM, Honore MP, Kage KL, Kapecki NJ, Ling C, Ma J, Mack H, Mamo M, Maurus S, McRae B, Moore NS, Mueller BK, Mueller R, Namovic MT, Patel K, Pratt SD, Putman CB, Queeney KL, Sarris KK, Schaffter LM, Stoll V, Vasudevan A, Wang L, Wang L, Wirthl W, Yach K.. (2018) Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure-Based Drug Design., 61 (24): [PMID:30384606 ] [10.1021/acs.jmedchem.8b01098 ]