Triculamin

ID: ALA5188481

Chembl Id: CHEMBL5188481

PubChem CID: 168280023

Max Phase: Preclinical

Molecular Formula: C72H129N27O21

Molecular Weight: 1708.99

Associated Items:

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H]1CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)C(C)C

Standard InChI:  InChI=1S/C72H129N27O21/c1-5-40(4)58(69(119)94-42(21-14-28-81-71(77)78)60(110)83-32-52(103)88-41(17-6-10-24-73)59(109)84-34-54(105)97-57(39(2)3)68(118)93-43(22-15-29-82-72(79)80)61(111)87-36-56(107)108)98-55(106)35-85-62(112)47-31-51(102)90-48(37-100)65(115)92-44(18-7-11-25-74)63(113)91-45(19-8-12-26-75)64(114)96-49(38-101)66(116)95-46(20-9-13-27-76)70(120)99-30-16-23-50(99)67(117)86-33-53(104)89-47/h39-50,57-58,100-101H,5-38,73-76H2,1-4H3,(H,83,110)(H,84,109)(H,85,112)(H,86,117)(H,87,111)(H,88,103)(H,89,104)(H,90,102)(H,91,113)(H,92,115)(H,93,118)(H,94,119)(H,95,116)(H,96,114)(H,97,105)(H,98,106)(H,107,108)(H4,77,78,81)(H4,79,80,82)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,57-,58-/m0/s1

Standard InChI Key:  ICDIBSXJAWASKP-HESAYSFXSA-N

Alternative Forms

  1. Parent:

    ALA5188481

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Associated Targets(non-human)

Mycolicibacterium phlei (631 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mycolicibacterium smegmatis (8003 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Bacillus cereus (7522 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Enterococcus faecium (13803 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Staphylococcus aureus (210822 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Klebsiella oxytoca (929 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Acinetobacter baumannii (41033 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pseudomonas aeruginosa (123386 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Enterobacter cloacae (7976 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: 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: 1708.99Molecular Weight (Monoisotopic): 1707.9856AlogP: #Rotatable Bonds:
Polar Surface Area: Molecular Species: HBA: HBD:
#RO5 Violations: HBA (Lipinski): HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: CX LogD:
Aromatic Rings: Heavy Atoms: QED Weighted: Np Likeness Score:

References

1. Andersen FD, Pedersen KD, Wilkens Juhl D, Mygind T, Chopin P, B Svenningsen E, Poulsen TB, Braad Lund M, Schramm A, Gotfredsen CH, Tørring T..  (2022)  Triculamin: An Unusual Lasso Peptide with Potent Antimycobacterial Activity.,  85  (6.0): [PMID:35748039] [10.1021/acs.jnatprod.2c00065]

Source