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(4S)-5-[[(1S)-5-amino-1-[[(1S)-1-[(2-amino-2-oxo-ethyl)carbamoyl]-3-methyl-butyl]carbamoyl]pentyl]amino]-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxy-butanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-5-oxo-pentanoic acid ID: ALA4565412
PubChem CID: 155544786
Max Phase: Preclinical
Molecular Formula: C38H71N11O11
Molecular Weight: 858.05
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)C[C@H](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](NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)NCC(N)=O
Standard InChI: InChI=1S/C38H71N11O11/c1-20(2)17-27(33(55)43-19-29(42)51)47-35(57)25(12-8-10-16-40)44-36(58)26(13-14-30(52)53)46-34(56)24(11-7-9-15-39)45-37(59)28(18-21(3)4)48-38(60)31(23(6)50)49-32(54)22(5)41/h20-28,31,50H,7-19,39-41H2,1-6H3,(H2,42,51)(H,43,55)(H,44,58)(H,45,59)(H,46,56)(H,47,57)(H,48,60)(H,49,54)(H,52,53)/t22-,23+,24-,25-,26-,27-,28-,31-/m0/s1
Standard InChI Key: GQLHHVGJBURSMT-NXKTWCGGSA-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: 858.05Molecular Weight (Monoisotopic): 857.5335AlogP: -3.56#Rotatable Bonds: 31Polar Surface Area: 382.38Molecular Species: ZWITTERIONHBA: 13HBD: 13#RO5 Violations: 3HBA (Lipinski): 22HBD (Lipinski): 17#RO5 Violations (Lipinski): 3CX Acidic pKa: 4.00CX Basic pKa: 13.52CX LogP: -7.04CX LogD: -9.87Aromatic Rings: ┄Heavy Atoms: 60QED Weighted: 0.03Np Likeness Score: 0.19
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 ]
