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HBD-4

main product photo

ID: ALA2304262

PubChem CID: 44581855

Max Phase: Preclinical

Molecular Formula: C179H293N63O52S6

Molecular Weight: 4352.10

Molecule Type: Protein

Associated Items:

Bioactivity Summary Target Summary Assay Summary
This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@@H]3NC(=O)[C@H](C)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]4CCCN4C(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)CC)CSS3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC1=O

Standard InChI:  InChI=1S/C179H293N63O52S6/c1-13-87(7)134-165(287)209-77-128(251)212-100(32-21-61-200-173(186)187)143(265)236-124-84-298-297-81-122-161(283)220-104(34-23-63-202-175(190)191)145(267)215-101(29-15-18-58-180)144(266)216-102(30-16-19-59-181)148(270)232-121(162(284)221-106(36-25-65-204-177(194)195)147(269)231-119(79-243)160(282)223-109(53-55-126(184)249)150(272)222-110(54-57-132(256)257)151(273)227-116(73-95-44-50-98(248)51-45-95)157(279)218-107(152(274)238-134)37-26-66-205-178(196)197)80-295-296-82-123(163(285)226-113(70-86(5)6)155(277)217-105(35-24-64-203-176(192)193)146(268)224-111(172(293)294)31-17-20-60-182)235-169(291)170(241-139(261)90(10)210-154(276)115(72-94-42-48-97(247)49-43-94)230-168(290)137(92(12)245)240-159(281)117(74-127(185)250)229-164(286)125-39-28-68-242(125)171(124)292)300-299-83-120(234-166(288)135(88(8)14-2)239-153(275)108(38-27-67-206-179(198)199)219-158(280)118(75-133(258)259)228-156(278)112(69-85(3)4)225-140(262)99(183)52-56-131(254)255)142(264)208-76-129(252)213-114(71-93-40-46-96(246)47-41-93)141(263)207-78-130(253)237-136(91(11)244)167(289)211-89(9)138(260)214-103(149(271)233-122)33-22-62-201-174(188)189/h40-51,85-92,99-125,134-137,170,243-248H,13-39,52-84,180-183H2,1-12H3,(H2,184,249)(H2,185,250)(H,207,263)(H,208,264)(H,209,287)(H,210,276)(H,211,289)(H,212,251)(H,213,252)(H,214,260)(H,215,267)(H,216,266)(H,217,277)(H,218,279)(H,219,280)(H,220,283)(H,221,284)(H,222,272)(H,223,282)(H,224,268)(H,225,262)(H,226,285)(H,227,273)(H,228,278)(H,229,286)(H,230,290)(H,231,269)(H,232,270)(H,233,271)(H,234,288)(H,235,291)(H,236,265)(H,237,253)(H,238,274)(H,239,275)(H,240,281)(H,241,261)(H,254,255)(H,256,257)(H,258,259)(H,293,294)(H4,186,187,200)(H4,188,189,201)(H4,190,191,202)(H4,192,193,203)(H4,194,195,204)(H4,196,197,205)(H4,198,199,206)/t87-,88-,89-,90-,91+,92+,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125+,134-,135-,136-,137-,170+/m0/s1

Standard InChI Key:  DPCAVWXRVBLCJC-GETQRUOHSA-N

Molfile:  

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M  END

Associated Targets(non-human)

Escherichia coli (133304 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
[Haemophilus] ducreyi (49 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: ProteinTopical: 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: 4352.10Molecular Weight (Monoisotopic): 4349.0544AlogP: ┄#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. Mount KL, Townsend CA, Bauer ME..  (2007)  Haemophilus ducreyi is resistant to human antimicrobial peptides.,  51  (9): [PMID:17620373] [10.1128/aac.00473-07]

Source

Source(1):

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