Paralithocin 1

ID: ALA4164962

Chembl Id: CHEMBL4164962

PubChem CID: 145959834

Max Phase: Preclinical

Molecular Formula: C166H249N51O54S8

Molecular Weight: 4079.66

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)[C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H]3NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC3=O)C(=O)NCC(=O)N[C@@H](CSSC[C@H](NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N4)C(=O)N2

Standard InChI:  InChI=1S/C166H249N51O54S8/c1-9-77(4)127-160(267)205-108(67-224)145(252)195-99(52-83-31-37-87(227)38-32-83)141(248)199-102(61-218)134(241)181-57-122(231)188-94(25-17-47-178-165(173)174)138(245)207-110-69-272-273-70-111-136(243)182-58-123(232)187-93(23-14-15-45-167)137(244)200-103(62-219)144(251)185-81(8)131(238)206-117(156(263)214-127)76-279-275-72-113-151(258)186-80(7)130(237)198-104(63-220)147(254)209-114(153(260)192-95(26-18-48-179-166(175)176)139(246)191-92(24-16-46-177-164(171)172)133(240)184-60-125(234)216-49-19-27-118(216)158(265)215-129(79(6)11-3)159(266)197-101(163(270)271)53-84-33-39-88(228)40-34-84)73-276-277-74-115(210-149(256)107(66-223)204-157(264)119-28-20-50-217(119)162(269)97(42-44-121(170)230)193-140(247)96(41-43-120(169)229)190-132(239)90(168)54-85-56-180-91-22-13-12-21-89(85)91)155(262)203-105(64-221)146(253)202-109(68-225)150(257)213-128(78(5)10-2)161(268)212-116(75-278-274-71-112(152(259)211-113)189-124(233)59-183-135(110)242)154(261)196-100(55-126(235)236)143(250)194-98(51-82-29-35-86(226)36-30-82)142(249)201-106(65-222)148(255)208-111/h12-13,21-22,29-40,56,77-81,90,92-119,127-129,180,218-228H,9-11,14-20,23-28,41-55,57-76,167-168H2,1-8H3,(H2,169,229)(H2,170,230)(H,181,241)(H,182,243)(H,183,242)(H,184,240)(H,185,251)(H,186,258)(H,187,232)(H,188,231)(H,189,233)(H,190,239)(H,191,246)(H,192,260)(H,193,247)(H,194,250)(H,195,252)(H,196,261)(H,197,266)(H,198,237)(H,199,248)(H,200,244)(H,201,249)(H,202,253)(H,203,262)(H,204,264)(H,205,267)(H,206,238)(H,207,245)(H,208,255)(H,209,254)(H,210,256)(H,211,259)(H,212,268)(H,213,257)(H,214,263)(H,215,265)(H,235,236)(H,270,271)(H4,171,172,177)(H4,173,174,178)(H4,175,176,179)/t77-,78-,79-,80-,81-,90-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117+,118-,119-,127-,128-,129-/m0/s1

Standard InChI Key:  ZWTCQJRXWFBQTR-ZIPVEUOGSA-N

Alternative Forms

  1. Parent:

    ALA4164962

    ---

Associated Targets(non-human)

Carnobacterium funditum (2 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Carnobacterium divergens (65 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Carnobacterium mobile (2 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Carnobacterium maltaromaticum (2 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Staphylococcus aureus (210822 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Corynebacterium glutamicum (144 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Aeromonas salmonicida (8 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Vibrio anguillarum (183 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Yersinia ruckeri (7 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pseudomonas aeruginosa (123386 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: 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

Calculated Properties

Molecular Weight: 4079.66Molecular Weight (Monoisotopic): 4076.6072AlogP: #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. Moe MK, Haug T, Sydnes MO, Sperstad SV, Li C, Vaagsfjord LC, de la Vega E, Stensvåg K..  (2018)  Paralithocins, Antimicrobial Peptides with Unusual Disulfide Connectivity from the Red King Crab, Paralithodes camtschaticus.,  81  (1): [PMID:29338238] [10.1021/acs.jnatprod.7b00780]

Source