Callyspongiamide A

ID: ALA4227742

Chembl Id: CHEMBL4227742

PubChem CID: 145968634

Max Phase: Preclinical

Molecular Formula: C16H26Cl6N2O2

Molecular Weight: 491.11

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

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

Standard InChI:  InChI=1S/C16H26Cl6N2O2/c1-6-13(25)11(7-9(2)15(17,18)19)23-14(26)12(24(4)5)8-10(3)16(20,21)22/h9-12H,6-8H2,1-5H3,(H,23,26)/t9-,10-,11-,12-/m0/s1

Standard InChI Key:  HOXGICVBHXJSEI-BJDJZHNGSA-N

Alternative Forms

  1. Parent:

    ALA4227742

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Associated Targets(non-human)

SOAT1 Sterol O-acyltransferase 1 (51 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SOAT2 Sterol O-acyltransferase 2 (51 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CHO (4503 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 491.11Molecular Weight (Monoisotopic): 488.0125AlogP: 5.17#Rotatable Bonds: 9
Polar Surface Area: 49.41Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 10.87CX Basic pKa: 7.39CX LogP: 5.03CX LogD: 4.73
Aromatic Rings: Heavy Atoms: 26QED Weighted: 0.45Np Likeness Score: 0.54

References

1. Kapojos MM, Abdjul DB, Yamazaki H, Ohshiro T, Rotinsulu H, Wewengkang DS, Sumilat DA, Tomoda H, Namikoshi M, Uchida R..  (2018)  Callyspongiamides A and B, sterol O-acyltransferase inhibitors, from the Indonesian marine sponge Callyspongia sp.,  28  (10): [PMID:29631961] [10.1016/j.bmcl.2018.03.077]

Source