(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44S,47S,50S)-23-((1H-imidazol-5-yl)methyl)-50-amino-8-(2-amino-2-oxoethyl)-35-(3-amino-3-oxopropyl)-41-(4-aminobutyl)-11,32-dibenzyl-38,44-bis(2-carboxyethyl)-47-(carboxymethyl)-26-(4-hydroxybenzyl)-14-(hydroxymethyl)-17,20,29-triisobutyl-2-isopropyl-5-methyl-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49-hexadecaoxo-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48-hexadecaazadopentacontane-1,52-dioic acid

ID: ALA4635206

Chembl Id: CHEMBL4635206

PubChem CID: 156014625

Max Phase: Preclinical

Molecular Formula: C95H138N22O30

Molecular Weight: 2068.27

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C

Standard InChI:  InChI=1S/C95H138N22O30/c1-47(2)34-62(86(137)108-64(36-49(5)6)88(139)116-71(45-118)94(145)113-66(38-53-20-14-11-15-21-53)91(142)115-69(42-73(99)121)85(136)102-51(9)79(130)117-78(50(7)8)95(146)147)110-92(143)68(40-55-44-100-46-101-55)114-90(141)67(39-54-23-25-56(119)26-24-54)112-87(138)63(35-48(3)4)109-89(140)65(37-52-18-12-10-13-19-52)111-84(135)59(27-30-72(98)120)104-83(134)60(28-31-74(122)123)105-81(132)58(22-16-17-33-96)103-82(133)61(29-32-75(124)125)106-93(144)70(43-77(128)129)107-80(131)57(97)41-76(126)127/h10-15,18-21,23-26,44,46-51,57-71,78,118-119H,16-17,22,27-43,45,96-97H2,1-9H3,(H2,98,120)(H2,99,121)(H,100,101)(H,102,136)(H,103,133)(H,104,134)(H,105,132)(H,106,144)(H,107,131)(H,108,137)(H,109,140)(H,110,143)(H,111,135)(H,112,138)(H,113,145)(H,114,141)(H,115,142)(H,116,139)(H,117,130)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,146,147)/t51-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,78-/m0/s1

Standard InChI Key:  TVLZDXSWUAQPJL-ZXTORLBYSA-N

Alternative Forms

  1. Parent:

    ALA4635206

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Associated Targets(Human)

RAB6A Tchem Ras-related protein Rab-6A (230 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 2068.27Molecular Weight (Monoisotopic): 2066.9949AlogP: #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. Brancaccio D, Di Maro S, Cerofolini L, Giuntini S, Fragai M, Luchinat C, Tomassi S, Limatola A, Russomanno P, Merlino F, Novellino E, Carotenuto A..  (2020)  HOPPI-NMR: Hot-Peptide-Based Screening Assay for Inhibitors of Protein-Protein Interactions by NMR.,  11  (5): [PMID:32435424] [10.1021/acsmedchemlett.9b00620]

Source