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N-Ac-CHAVDC-NH2 ID: ALA1689350
Chembl Id: CHEMBL1689350
PubChem CID: 53325413
Max Phase: Preclinical
Molecular Formula: C26H39N9O9S2
Molecular Weight: 685.79
Molecule Type: Protein
Associated Items:
Names and Identifiers Canonical SMILES: CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
Standard InChI: InChI=1S/C26H39N9O9S2/c1-11(2)20-26(44)33-16(6-19(37)38)24(42)34-17(21(27)39)8-45-46-9-18(31-13(4)36)25(43)32-15(5-14-7-28-10-29-14)23(41)30-12(3)22(40)35-20/h7,10-12,15-18,20H,5-6,8-9H2,1-4H3,(H2,27,39)(H,28,29)(H,30,41)(H,31,36)(H,32,43)(H,33,44)(H,34,42)(H,35,40)(H,37,38)/t12-,15-,16-,17-,18-,20-/m0/s1
Standard InChI Key: CGLKMKUZGHLASK-XZLUIIIWSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: ProteinTopical: 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: 685.79Molecular Weight (Monoisotopic): 685.2312AlogP: -3.09#Rotatable Bonds: 7Polar Surface Area: 283.67Molecular Species: ACIDHBA: 11HBD: 9#RO5 Violations: 3HBA (Lipinski): 18HBD (Lipinski): 10#RO5 Violations (Lipinski): 3CX Acidic pKa: 3.95CX Basic pKa: 6.74CX LogP: -5.79CX LogD: -6.54Aromatic Rings: 1Heavy Atoms: 46QED Weighted: 0.13Np Likeness Score: 1.04
References 1. Ung P, Winkler DA.. (2011) Tripeptide motifs in biology: targets for peptidomimetic design., 54 (5): [PMID:21275407 ] [10.1021/jm1012984 ]