(S)-5-amino-2-((2S,3S)-2-((S)-2-((S)-2-amino-3-methylbutanamido)-3-methylbutanamido)-3-methylpentanamido)-5-oxopentanoic acid

ID: ALA4745340

PubChem CID: 162649087

Max Phase: Preclinical

Molecular Formula: C21H39N5O6

Molecular Weight: 457.57

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O

Standard InChI:  InChI=1S/C21H39N5O6/c1-7-12(6)17(20(30)24-13(21(31)32)8-9-14(22)27)26-19(29)16(11(4)5)25-18(28)15(23)10(2)3/h10-13,15-17H,7-9,23H2,1-6H3,(H2,22,27)(H,24,30)(H,25,28)(H,26,29)(H,31,32)/t12-,13-,15-,16-,17-/m0/s1

Standard InChI Key:  YHKJSNNIDFLCHB-PTTAZLHSSA-N

Molfile:  

 
     RDKit          2D

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   42.8897  -17.6047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   42.8897  -18.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5974  -18.8305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.5203  -17.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1049  -17.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

  1. Parent:

    ALA4745340

    ---

Associated Targets(Human)

APP Tclin Amyloid-beta A4 protein (8510 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

PC-12 (7051 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: 457.57Molecular Weight (Monoisotopic): 457.2900AlogP: -0.52#Rotatable Bonds: 14
Polar Surface Area: 193.71Molecular Species: ACIDHBA: 6HBD: 6
#RO5 Violations: 1HBA (Lipinski): 11HBD (Lipinski): 8#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.77CX Basic pKa: 8.21CX LogP: -2.51CX LogD: -2.56
Aromatic Rings: Heavy Atoms: 32QED Weighted: 0.20Np Likeness Score: 0.20

References

1. Kapadia A,Sharma KK,Maurya IK,Singh V,Khullar M,Jain R.  (2021)  Structural and mechanistic insights into the inhibition of amyloid-β aggregation by Aβ fragment derived synthetic peptides.,  212  [PMID:33395622] [10.1016/j.ejmech.2020.113126]

Source