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.
cyclo[(6-bromotryptophan)arginine] ID: ALA511609
Chembl Id: CHEMBL511609
PubChem CID: 44559159
Max Phase: Preclinical
Molecular Formula: C17H21BrN6O2
Molecular Weight: 421.30
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3cc(Br)ccc23)NC1=O
Standard InChI: InChI=1S/C17H21BrN6O2/c18-10-3-4-11-9(8-22-13(11)7-10)6-14-16(26)23-12(15(25)24-14)2-1-5-21-17(19)20/h3-4,7-8,12,14,22H,1-2,5-6H2,(H,23,26)(H,24,25)(H4,19,20,21)/t12-,14-/m0/s1
Standard InChI Key: HVWYYWIRLPBRTO-JSGCOSHPSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: YesOral: 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: 421.30Molecular Weight (Monoisotopic): 420.0909AlogP: 0.72#Rotatable Bonds: 6Polar Surface Area: 135.89Molecular Species: BASEHBA: 3HBD: 6#RO5 Violations: 1HBA (Lipinski): 8HBD (Lipinski): 7#RO5 Violations (Lipinski): 1CX Acidic pKa: 10.72CX Basic pKa: 12.21CX LogP: 0.07CX LogD: -1.85Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.23Np Likeness Score: 0.58
References 1. Hedner E, Sjögren M, Frändberg PA, Johansson T, Göransson U, Dahlström M, Jonsson P, Nyberg F, Bohlin L.. (2006) Brominated cyclodipeptides from the marine sponge Geodia barretti as selective 5-HT ligands., 69 (10): [PMID:17067154 ] [10.1021/np0601760 ]
