(3S,6S)-3-isobutyl-1-isopentyl-6-methyl-10-(3-phenylpropyl)-1,4,7,10-tetraazacyclopentadecane-2,5,9-trione

ID: ALA4757447

PubChem CID: 162656349

Max Phase: Preclinical

Molecular Formula: C30H50N4O3

Molecular Weight: 514.76

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CC(C)CCN1CCCCCN(CCCc2ccccc2)C(=O)CN[C@@H](C)C(=O)N[C@@H](CC(C)C)C1=O

Standard InChI:  InChI=1S/C30H50N4O3/c1-23(2)16-20-34-18-11-7-10-17-33(19-12-15-26-13-8-6-9-14-26)28(35)22-31-25(5)29(36)32-27(30(34)37)21-24(3)4/h6,8-9,13-14,23-25,27,31H,7,10-12,15-22H2,1-5H3,(H,32,36)/t25-,27-/m0/s1

Standard InChI Key:  LKAIGOLECVUYJT-BDYUSTAISA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4757447

    ---

Associated Targets(Human)

HeLa (62764 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HCT-116 (91556 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DMS-114 (15429 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: 514.76Molecular Weight (Monoisotopic): 514.3883AlogP: 4.02#Rotatable Bonds: 9
Polar Surface Area: 81.75Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: 11.73CX Basic pKa: 4.20CX LogP: 4.25CX LogD: 4.25
Aromatic Rings: 1Heavy Atoms: 37QED Weighted: 0.52Np Likeness Score: 0.13

References

1. Shimizu T,Takahashi N,Huber VJ,Asawa Y,Ueda H,Yoshimori A,Muramatsu Y,Seimiya H,Kouji H,Nakamura H,Oguri H.  (2021)  Design and synthesis of 14 and 15-membered macrocyclic scaffolds exhibiting inhibitory activities of hypoxia-inducible factor 1α.,  30  [PMID:33360196] [10.1016/j.bmc.2020.115949]

Source