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.
(2S,3R)-2-[((S)-1-{(S)-2-[(S)-2-((S)-2-Amino-5-guanidino-pentanoylamino)-3-(4-hydroxy-phenyl)-propionyloxy]-4-methyl-pentanoyl}-pyrrolidine-2-carbonyl)-amino]-3-hydroxy-butyric acid TFA ID: ALA296203
Chembl Id: CHEMBL296203
PubChem CID: 44289002
Max Phase: Preclinical
Molecular Formula: C36H50F9N7O15
Molecular Weight: 649.75
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)C[C@H](OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C30H47N7O9.3C2HF3O2/c1-16(2)14-23(27(42)37-13-5-7-22(37)26(41)36-24(17(3)38)28(43)44)46-29(45)21(15-18-8-10-19(39)11-9-18)35-25(40)20(31)6-4-12-34-30(32)33;3*3-2(4,5)1(6)7/h8-11,16-17,20-24,38-39H,4-7,12-15,31H2,1-3H3,(H,35,40)(H,36,41)(H,43,44)(H4,32,33,34);3*(H,6,7)/t17-,20+,21+,22+,23+,24+;;;/m1.../s1
Standard InChI Key: KRQFPROERGTDDP-CYJRPGJMSA-N
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: 649.75Molecular Weight (Monoisotopic): 649.3435AlogP: -1.30#Rotatable Bonds: 17Polar Surface Area: 272.99Molecular Species: ZWITTERIONHBA: 10HBD: 8#RO5 Violations: 2HBA (Lipinski): 16HBD (Lipinski): 11#RO5 Violations (Lipinski): 3CX Acidic pKa: 3.57CX Basic pKa: 11.23CX LogP: -2.52CX LogD: -3.11Aromatic Rings: 1Heavy Atoms: 46QED Weighted: 0.04Np Likeness Score: 0.50
References 1. Scherkenbeck J, Plant A, Stieber F, Lösel P, Dyker H.. (2002) Syntheses of depsipeptide analogues of the insect neuropeptide proctolin., 12 (12): [PMID:12039577 ] [10.1016/s0960-894x(02)00214-7 ]