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(S)-1-((S)-3-(1H-imidazol-5-yl)-2-((S)-3-methyl-2-stearamidobutanamido)propanoyl)-N-((S)-6-amino-1-((S)-2-((S)-1-((S)-5-amino-1-((S)-2-carbamoylpyrrolidin-1-yl)-1,5-dioxopentan-2-ylamino)-1-oxopropan-2-ylcarbamoyl)pyrrolidin-1-yl)-1-oxohexan-2-yl)pyrrolidine-2-carboxamide ID: ALA1084461
PubChem CID: 46890838
Max Phase: Preclinical
Molecular Formula: C58H99N13O10
Molecular Weight: 1138.51
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(N)=O)C(C)C
Standard InChI: InChI=1S/C58H99N13O10/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-49(73)68-50(39(2)3)55(78)67-44(36-41-37-62-38-63-41)58(81)71-35-24-28-47(71)54(77)66-42(25-20-21-32-59)56(79)70-34-23-27-46(70)53(76)64-40(4)52(75)65-43(30-31-48(60)72)57(80)69-33-22-26-45(69)51(61)74/h37-40,42-47,50H,5-36,59H2,1-4H3,(H2,60,72)(H2,61,74)(H,62,63)(H,64,76)(H,65,75)(H,66,77)(H,67,78)(H,68,73)/t40-,42-,43-,44-,45-,46-,47-,50-/m0/s1
Standard InChI Key: CJFOTTULGNSXLQ-ABJJXUKOSA-N
Molfile:
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M END 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: 1138.51Molecular Weight (Monoisotopic): 1137.7638AlogP: ┄#Rotatable Bonds: ┄Polar Surface Area: ┄Molecular Species: ┄HBA: ┄HBD: ┄#RO5 Violations: ┄HBA (Lipinski): ┄HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: ┄CX LogD: ┄Aromatic Rings: ┄Heavy Atoms: ┄QED Weighted: ┄Np Likeness Score: ┄
References 1. Matsubara T, Onishi A, Saito T, Shimada A, Inoue H, Taki T, Nagata K, Okahata Y, Sato T.. (2010) Sialic acid-mimic peptides as hemagglutinin inhibitors for anti-influenza therapy., 53 (11): [PMID:20476787 ] [10.1021/jm1002183 ]
