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(4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-5-[[(1S)-5-amino-1-[[(1S)-1-[[(1S,2S)-1-carbamoyl-2-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]pentyl]amino]-5-oxo-pentanoic acid ID: ALA4469021
PubChem CID: 155533417
Max Phase: Preclinical
Molecular Formula: C41H77N11O10
Molecular Weight: 884.13
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(N)=O
Standard InChI: InChI=1S/C41H77N11O10/c1-9-24(6)33(34(45)55)52-41(62)31(21-23(4)5)51-38(59)28(15-11-13-19-43)47-39(60)29(16-17-32(53)54)49-37(58)27(14-10-12-18-42)48-40(61)30(20-22(2)3)50-36(57)26(8)46-35(56)25(7)44/h22-31,33H,9-21,42-44H2,1-8H3,(H2,45,55)(H,46,56)(H,47,60)(H,48,61)(H,49,58)(H,50,57)(H,51,59)(H,52,62)(H,53,54)/t24-,25-,26-,27-,28-,29-,30-,31-,33-/m0/s1
Standard InChI Key: BELILXPVIOJRLU-LUNFLBPCSA-N
Molfile:
RDKit 2D
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M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 884.13Molecular Weight (Monoisotopic): 883.5855AlogP: -1.51#Rotatable Bonds: 32Polar Surface Area: 362.15Molecular Species: ZWITTERIONHBA: 12HBD: 12#RO5 Violations: 3HBA (Lipinski): 21HBD (Lipinski): 16#RO5 Violations (Lipinski): 3CX Acidic pKa: 4.00CX Basic pKa: 13.20CX LogP: -4.51CX LogD: -7.34Aromatic Rings: ┄Heavy Atoms: 62QED Weighted: 0.03Np Likeness Score: 0.13
References 1. Thabault L, Brisson L, Brustenga C, Martinez Gache SA, Prévost JRC, Kozlova A, Spillier Q, Liberelle M, Benyahia Z, Messens J, Copetti T, Sonveaux P, Frédérick R.. (2020) Interrogating the Lactate Dehydrogenase Tetramerization Site Using (Stapled) Peptides., 63 (9): [PMID:32250117 ] [10.1021/acs.jmedchem.9b01955 ]
