ID: ALA4548563

Max Phase: Preclinical

Molecular Formula: C30H34N2O

Molecular Weight: 438.62

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  CCCC(=O)N1CCC2(Cc3cccc(C)c3)c3ccccc3N(Cc3cccc(C)c3)C12

Standard InChI:  InChI=1S/C30H34N2O/c1-4-9-28(33)31-17-16-30(20-24-12-7-10-22(2)18-24)26-14-5-6-15-27(26)32(29(30)31)21-25-13-8-11-23(3)19-25/h5-8,10-15,18-19,29H,4,9,16-17,20-21H2,1-3H3

Standard InChI Key:  LDSGCJRQPKDJDQ-UHFFFAOYSA-N

Associated Targets(non-human)

Verticillium dahliae 119 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Fusarium oxysporum f. sp. vasinfectum 242 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Cytospora 178 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Aspergillus flavus 8875 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Penicillium citrinum 522 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Fusarium oxysporum 3998 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Colletotrichum orbiculare 93 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Aspergillus niger 16508 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Curvularia lunata 722 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Escherichia coli 133304 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Pseudomonas aeruginosa 123386 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Ralstonia solanacearum 520 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Bacillus cereus 7522 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Staphylococcus aureus 210822 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Candida 1648 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Cryptococcus neoformans 21258 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Candida tropicalis 8381 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Acetylcholinesterase 12221 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

Properties

Molecular Weight: 438.62Molecular Weight (Monoisotopic): 438.2671AlogP: 6.16#Rotatable Bonds: 6
Polar Surface Area: 23.55Molecular Species: NEUTRALHBA: 2HBD: 0
#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): 0#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 7.44CX LogD: 7.44
Aromatic Rings: 3Heavy Atoms: 33QED Weighted: 0.46Np Likeness Score: -0.03

References

1. Zheng S, Zhu R, Zhou X, Chen L, Bai H, Zhang J..  (2019)  Synthesis and biological evaluation of calycanthaceous alkaloid analogs.,  27  (21): [PMID:31521458] [10.1016/j.bmc.2019.115088]

Source