Annomuricatin B

ID: ALA5287440

Chembl Id: CHEMBL5287440

Max Phase: Preclinical

Molecular Formula: C35H49N9O9

Molecular Weight: 739.83

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O

Standard InChI:  InChI=1S/C35H49N9O9/c1-17(2)12-23-31(49)38-16-28(47)43-29(19(4)45)35(53)44-11-7-10-26(44)34(52)42-25(14-27(36)46)32(50)39-18(3)30(48)40-24(33(51)41-23)13-20-15-37-22-9-6-5-8-21(20)22/h5-6,8-9,15,17-19,23-26,29,37,45H,7,10-14,16H2,1-4H3,(H2,36,46)(H,38,49)(H,39,50)(H,40,48)(H,41,51)(H,42,52)(H,43,47)/t18-,19+,23-,24-,25-,26-,29-/m0/s1

Standard InChI Key:  DHPZPVONGOOZPQ-YOGBPHHOSA-N

Alternative Forms

  1. Parent:

    ALA5287440

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Associated Targets(non-human)

Ehrlich (1318 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Trichophyton mentagrophytes (4846 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Microsporum audouinii (120 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 739.83Molecular Weight (Monoisotopic): 739.3653AlogP: -2.42#Rotatable Bonds: 7
Polar Surface Area: 274.02Molecular Species: NEUTRALHBA: 9HBD: 9
#RO5 Violations: 2HBA (Lipinski): 18HBD (Lipinski): 10#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.43CX Basic pKa: CX LogP: -3.12CX LogD: -3.12
Aromatic Rings: 2Heavy Atoms: 53QED Weighted: 0.15Np Likeness Score: 1.12

References

1. Dahiya R, Dahiya S..  (2021)  Natural bioeffective cyclooligopeptides from plant seeds of Annona genus.,  214  [PMID:33540356] [10.1016/j.ejmech.2021.113221]

Source