N-[2-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]-1-[[[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-3-methyl-butanoyl]amino]methyl]-2-oxo-ethyl]-1-[[2-[2-(5-chloro-1H-indazol-3-yl)phenoxy]acetyl]amino]cyclopropanecarboxamide

ID: ALA4871228

PubChem CID: 164619834

Max Phase: Preclinical

Molecular Formula: C45H51ClN10O9S2

Molecular Weight: 975.55

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CC(C)C(NC1=NS(=O)(=O)c2ccccc21)C(=O)NCC(NC(=O)C1(NC(=O)COc2ccccc2-c2n[nH]c3ccc(Cl)cc23)CC1)C(=O)NC(=O)CCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21

Standard InChI:  InChI=1S/C45H51ClN10O9S2/c1-24(2)37(51-40-27-11-7-9-14-34(27)67(63,64)56-40)42(60)47-21-30(41(59)50-35(57)15-5-3-4-13-33-39-31(23-66-33)49-44(62)52-39)48-43(61)45(18-19-45)53-36(58)22-65-32-12-8-6-10-26(32)38-28-20-25(46)16-17-29(28)54-55-38/h6-12,14,16-17,20,24,30-31,33,37,39H,3-5,13,15,18-19,21-23H2,1-2H3,(H,47,60)(H,48,61)(H,51,56)(H,53,58)(H,54,55)(H2,49,52,62)(H,50,57,59)/t30?,31-,33-,37?,39-/m0/s1

Standard InChI Key:  CQCQNMJFDYVMFG-WLSDRMAQSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4871228

    ---

Associated Targets(Human)

BCL2L1 Tchem Apoptosis regulator Bcl-X (2604 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
BCL2 Tclin Apoptosis regulator Bcl-2 (3787 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
K562 (73714 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
U-251 (51189 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: 975.55Molecular Weight (Monoisotopic): 974.2970AlogP: 3.03#Rotatable Bonds: 19
Polar Surface Area: 271.04Molecular Species: NEUTRALHBA: 12HBD: 8
#RO5 Violations: 3HBA (Lipinski): 19HBD (Lipinski): 8#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.22CX Basic pKa: 1.38CX LogP: 2.64CX LogD: 2.64
Aromatic Rings: 4Heavy Atoms: 67QED Weighted: 0.05Np Likeness Score: -1.07

References

1. Daguer JP, Gonse A, Shchukin Y, Farrera-Soler L, Barluenga S, Winssinger N..  (2021)  Dual Bcl-XL /Bcl-2 inhibitors discovered from DNA-encoded libraries using a fragment pairing strategy.,  44  [PMID:34216984] [10.1016/j.bmc.2021.116282]

Source