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(R)-3-(1H-Indol-3-yl)-2-[3-(4-methoxyphenyl)ureido]-N-[[1-(5-methoxy-2-pyridinyl)cyclohexyl]methyl]propanamide ID: ALA3589946
Chembl Id: CHEMBL3589946
PubChem CID: 122181232
Max Phase: Preclinical
Molecular Formula: C32H37N5O4
Molecular Weight: 555.68
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc(NC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccc(OC)cn3)CCCCC2)cc1
Standard InChI: InChI=1S/C32H37N5O4/c1-40-24-12-10-23(11-13-24)36-31(39)37-28(18-22-19-33-27-9-5-4-8-26(22)27)30(38)35-21-32(16-6-3-7-17-32)29-15-14-25(41-2)20-34-29/h4-5,8-15,19-20,28,33H,3,6-7,16-18,21H2,1-2H3,(H,35,38)(H2,36,37,39)/t28-/m1/s1
Standard InChI Key: JAXBSUHCBCRGPW-MUUNZHRXSA-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: 555.68Molecular Weight (Monoisotopic): 555.2846AlogP: 5.33#Rotatable Bonds: 10Polar Surface Area: 117.37Molecular Species: NEUTRALHBA: 5HBD: 4#RO5 Violations: 2HBA (Lipinski): 9HBD (Lipinski): 4#RO5 Violations (Lipinski): 2CX Acidic pKa: ┄CX Basic pKa: 4.04CX LogP: 4.80CX LogD: 4.80Aromatic Rings: 4Heavy Atoms: 41QED Weighted: 0.21Np Likeness Score: -0.73
References 1. Lacivita E, Schepetkin IA, Stama ML, Kirpotina LN, Colabufo NA, Perrone R, Khlebnikov AI, Quinn MT, Leopoldo M.. (2015) Novel 3-(1H-indol-3-yl)-2-[3-(4-methoxyphenyl)ureido]propanamides as selective agonists of human formyl-peptide receptor 2., 23 (14): [PMID:25549897 ] [10.1016/j.bmc.2014.12.007 ]