Nukacin ISK-1

ID: ALA1652630

Chembl Id: CHEMBL1652630

PubChem CID: 53322994

Max Phase: Preclinical

Molecular Formula: C132H196N36O34S4

Molecular Weight: 2959.51

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  C/C=C1\NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSC[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(C)C)[C@@H](C)CC)[C@H](C)SC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc4cnc[nH]4)NC3=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N2)NC1=O

Standard InChI:  InChI=1S/C132H196N36O34S4/c1-12-70(9)105(166-129(198)102(67(3)4)163-100(173)57-141-108(177)90(58-169)156-111(180)80(38-25-28-45-135)146-110(179)79(37-24-27-44-134)145-107(176)77(136)36-23-26-43-133)131(200)168-46-29-39-97(168)126(195)167-106-71(10)206-64-96-125(194)152-86(51-75-55-139-65-142-75)116(185)148-82(42-47-203-11)113(182)153-88(53-99(138)172)118(187)159-92-60-204-61-93(123(192)157-91(59-170)132(201)202)160-124(193)94(62-205-63-95(162-128(197)104(69(7)8)165-130(106)199)122(191)151-87(52-76-56-140-66-143-76)117(186)154-89(54-101(174)175)119(188)161-96)158-109(178)78(13-2)144-114(183)84(49-73-32-19-15-20-33-73)155-127(196)103(68(5)6)164-120(189)85(50-74-34-21-16-22-35-74)149-112(181)81(40-41-98(137)171)147-115(184)83(150-121(92)190)48-72-30-17-14-18-31-72/h13-22,30-35,55-56,65-71,77,79-97,102-106,169-170H,12,23-29,36-54,57-64,133-136H2,1-11H3,(H2,137,171)(H2,138,172)(H,139,142)(H,140,143)(H,141,177)(H,144,183)(H,145,176)(H,146,179)(H,147,184)(H,148,185)(H,149,181)(H,150,190)(H,151,191)(H,152,194)(H,153,182)(H,154,186)(H,155,196)(H,156,180)(H,157,192)(H,158,178)(H,159,187)(H,160,193)(H,161,188)(H,162,197)(H,163,173)(H,164,189)(H,165,199)(H,166,198)(H,167,195)(H,174,175)(H,201,202)/b78-13-/t70-,71-,77-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,102-,103-,104-,105-,106-/m0/s1

Standard InChI Key:  MMRXORISOSQIAI-HTTGKELJSA-N

Associated Targets(non-human)

Bacillus subtilis (32866 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Micrococcus luteus (7463 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Listeria innocua (140 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Lactococcus lactis (206 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Enterococcus faecalis (29875 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Lactiplantibacillus plantarum (102 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Staphylococcus carnosus (20 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Escherichia coli (133304 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: 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: 2959.51Molecular Weight (Monoisotopic): 2957.3598AlogP: #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. Asaduzzaman SM, Nagao J, Iida H, Zendo T, Nakayama J, Sonomoto K..  (2009)  Nukacin ISK-1, a bacteriostatic lantibiotic.,  53  (8): [PMID:19506061] [10.1128/aac.01623-08]

Source