(S)-2-((3S,4S)-3-((2S,3S)-2-((S)-2-(2-((S)-1-acetylpyrrolidin-2-yl)acetamido)-6-aminohexanamido)-3-methylpentanamido)-4-methylhexanamido)-N1-((2S,5S,8S,12S,15S,18S,22S,25S)-22-(4-aminobutyl)-12-sec-butyl-18-butyl-25-carbamoyl-1-hydroxy-15-(hydroxymethyl)-5-isopropyl-8-methyl-3,6,10,13,16,20,23-heptaoxo-4,7,11,14,17,21,24-heptaazanonacosan-2-yl)pentanediamide

ID: ALA4168013

Chembl Id: CHEMBL4168013

PubChem CID: 145953865

Max Phase: Preclinical

Molecular Formula: C72H131N17O17

Molecular Weight: 1506.94

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCC[C@@H](CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCC)C(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](NC(=O)C[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)C[C@@H]1CCCN1C(C)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC

Standard InChI:  InChI=1S/C72H131N17O17/c1-13-18-25-47(36-58(95)79-50(28-20-22-32-73)65(99)82-49(64(76)98)27-19-14-2)78-68(102)54(39-90)85-71(105)62(43(9)16-4)86-57(94)35-45(11)77-70(104)61(41(6)7)87-69(103)55(40-91)84-66(100)52(30-31-56(75)93)81-60(97)38-53(42(8)15-3)83-72(106)63(44(10)17-5)88-67(101)51(29-21-23-33-74)80-59(96)37-48-26-24-34-89(48)46(12)92/h41-45,47-55,61-63,90-91H,13-40,73-74H2,1-12H3,(H2,75,93)(H2,76,98)(H,77,104)(H,78,102)(H,79,95)(H,80,96)(H,81,97)(H,82,99)(H,83,106)(H,84,100)(H,85,105)(H,86,94)(H,87,103)(H,88,101)/t42-,43-,44-,45-,47-,48-,49-,50-,51-,52-,53-,54+,55+,61-,62-,63-/m0/s1

Standard InChI Key:  SFFQDJXAJFFFOH-QSJQWNKCSA-N

Alternative Forms

  1. Parent:

    ALA4168013

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Associated Targets(non-human)

PROK Proteinase K (22 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TRYR Trypanothione reductase (236 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Leishmania infantum (5912 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: 1506.94Molecular Weight (Monoisotopic): 1505.9909AlogP: #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. de Lucio H, Gamo AM, Ruiz-Santaquiteria M, de Castro S, Sánchez-Murcia PA, Toro MA, Gutiérrez KJ, Gago F, Jiménez-Ruiz A, Camarasa MJ, Velázquez S..  (2017)  Improved proteolytic stability and potent activity against Leishmania infantum trypanothione reductase of α/β-peptide foldamers conjugated to cell-penetrating peptides.,  140  [PMID:29017116] [10.1016/j.ejmech.2017.09.032]

Source