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྾

NA

main product photo

ID: ALA4744907

PubChem CID: 162647668

Max Phase: Preclinical

Molecular Formula: C80H130N20O19

Molecular Weight: 1676.04

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary
This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CCC(=O)NCC1NC(=O)[C@@](C)(NC(C)=O)CCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]2CCCCNC(=O)C[C@@H](C(=O)N[C@@H](Cc3ccccc3)C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC2=O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC1=O

Standard InChI:  InChI=1S/C80H130N20O19/c1-14-46(8)63-74(116)87-43-61(104)89-57(41-62(105)106)72(114)94-56(71(113)92-53(65(81)107)39-50-29-22-21-23-30-50)40-60(103)84-35-27-24-31-51(68(110)97-63)90-67(109)52(32-28-36-85-78(82)83)91-69(111)54(37-44(4)5)93-70(112)55(38-45(6)7)95-77(119)80(13)34-26-20-18-17-19-25-33-79(12,99-49(11)101)76(118)96-58(42-86-59(102)16-3)73(115)98-64(47(9)15-2)75(117)88-48(10)66(108)100-80/h17-18,21-23,29-30,44-48,51-58,63-64H,14-16,19-20,24-28,31-43H2,1-13H3,(H2,81,107)(H,84,103)(H,86,102)(H,87,116)(H,88,117)(H,89,104)(H,90,109)(H,91,111)(H,92,113)(H,93,112)(H,94,114)(H,95,119)(H,96,118)(H,97,110)(H,98,115)(H,99,101)(H,100,108)(H,105,106)(H4,82,83,85)/b18-17+/t46-,47-,48-,51-,52-,53-,54-,55-,56-,57-,58?,63-,64-,79-,80-/m0/s1

Standard InChI Key:  LAYQQAMIHDOHKW-NHDDOYCYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4744907

    ---

Associated Targets(Human)

BCL2A1 Tchem Bcl-2-related protein A1 (291 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MCL1 Tchem Induced myeloid leukemia cell differentiation protein Mcl-1 (3820 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BCL2L2 Tchem Apoptosis regulator Bcl-W (121 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BCL2L1 Tchem Apoptosis regulator Bcl-X (2604 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SK-MEL-28 (48833 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BCL2L11 Tchem Bcl-2-like protein 11/Bcl-2-related protein A1 (12 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MCL1 Tchem Induced myeloid leukemia cell differentiation protein Mcl-1/Bcl-2-like protein 11 (104 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: 1676.04Molecular Weight (Monoisotopic): 1674.9821AlogP: ┄#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. D de Araujo A,Lim J,Wu KC,Xiang Y,Good AC,Skerlj R,Fairlie DP.  (2018)  Bicyclic Helical Peptides as Dual Inhibitors Selective for Bcl2A1 and Mcl-1 Proteins.,  61  (7.0): [PMID:29584430] [10.1021/acs.jmedchem.8b00010]

Source

Source(1):

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