Oxepinamide H

ID: ALA4473098

PubChem CID: 145720949

Max Phase: Preclinical

Molecular Formula: C20H19N3O4

Molecular Weight: 365.39

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CO[C@]1(Cc2ccccc2)NC(=O)[C@@H](C)n2c1nc1c(c2=O)C=CC=CO1

Standard InChI:  InChI=1S/C20H19N3O4/c1-13-16(24)22-20(26-2,12-14-8-4-3-5-9-14)19-21-17-15(18(25)23(13)19)10-6-7-11-27-17/h3-11,13H,12H2,1-2H3,(H,22,24)/t13-,20+/m1/s1

Standard InChI Key:  SVHXOGSMWVXKRF-XCLFUZPHSA-N

Molfile:  

 
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    2.9303   -3.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214   -4.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2287   -2.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2287   -3.5370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -2.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198   -2.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -1.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393   -2.7198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358   -3.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3378   -3.9463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3448   -2.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3471   -1.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0477   -3.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0513   -2.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6917   -4.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4985   -2.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7042   -4.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9239   -5.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1064   -5.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6956   -6.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020   -6.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9234   -6.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3305   -6.0558    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:

    ALA4473098

    ---

Associated Targets(Human)

PTPN2 Tchem T-cell protein-tyrosine phosphatase (1317 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NR1H3 Tchem LXR-alpha (2891 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTPN6 Tchem Protein-tyrosine phosphatase 1C (687 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTPN11 Tchem Protein-tyrosine phosphatase 2C (2297 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTPN9 Tchem Tyrosine-protein phosphatase non-receptor type 9 (97 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTPN1 Tchem Protein-tyrosine phosphatase 1B (8528 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
IDO1 Tchem Indoleamine 2,3-dioxygenase (6650 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
LDHA Tchem L-lactate dehydrogenase A chain (1573 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Curvularia australiensis (142 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Colletotrichum gloeosporioides (560 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Fusarium oxysporum (3998 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pyricularia oryzae (1832 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: 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: 365.39Molecular Weight (Monoisotopic): 365.1376AlogP: 1.90#Rotatable Bonds: 3
Polar Surface Area: 82.45Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 10.26CX Basic pKa: CX LogP: 2.19CX LogD: 2.19
Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.90Np Likeness Score: 1.21

References

1. Liang X, Zhang X, Lu X, Zheng Z, Ma X, Qi S..  (2019)  Diketopiperazine-Type Alkaloids from a Deep-Sea-Derived Aspergillus puniceus Fungus and Their Effects on Liver X Receptor α.,  82  (6): [PMID:31095389] [10.1021/acs.jnatprod.9b00055]

Source