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HBD-1

main product photo

ID: ALA508138

PubChem CID: 44581854

Max Phase: Preclinical

Molecular Formula: C167H256N48O50S6

Molecular Weight: 3928.57

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](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N2

Standard InChI:  InChI=1S/C167H256N48O50S6/c1-13-83(7)131-161(259)192-102(48-50-122(173)224)139(237)183-70-128(230)210-133(87(11)219)163(261)208-118-77-268-266-75-116-155(253)195-105(58-81(3)4)145(243)196-108(62-92-40-46-96(223)47-41-92)148(246)202-113(72-217)152(250)186-86(10)136(234)209-120(165(263)215-57-27-35-121(215)159(257)213-132(84(8)14-2)162(260)200-109(59-89-28-16-15-17-29-89)151(249)214-134(88(12)220)164(262)191-101(144(242)212-131)32-20-24-54-170)79-271-270-74-115(154(252)193-104(166(264)265)33-21-25-55-171)207-157(255)117(204-142(240)100(31-19-23-53-169)189-135(233)85(9)185-141(239)99(30-18-22-52-168)187-127(229)69-182-138(236)98(34-26-56-179-167(176)177)190-146(244)106(198-156(118)254)60-90-36-42-94(221)43-37-90)76-267-269-78-119(158(256)211-130(82(5)6)160(258)203-114(73-218)153(251)201-112(71-216)140(238)181-67-125(227)180-68-126(228)188-103(143(241)205-116)49-51-123(174)225)206-150(248)111(65-124(175)226)199-147(245)107(61-91-38-44-95(222)45-39-91)197-149(247)110(63-93-66-178-80-184-93)194-137(235)97(172)64-129(231)232/h15-17,28-29,36-47,66,80-88,97-121,130-134,216-223H,13-14,18-27,30-35,48-65,67-79,168-172H2,1-12H3,(H2,173,224)(H2,174,225)(H2,175,226)(H,178,184)(H,180,227)(H,181,238)(H,182,236)(H,183,237)(H,185,239)(H,186,250)(H,187,229)(H,188,228)(H,189,233)(H,190,244)(H,191,262)(H,192,259)(H,193,252)(H,194,235)(H,195,253)(H,196,243)(H,197,247)(H,198,254)(H,199,245)(H,200,260)(H,201,251)(H,202,246)(H,203,258)(H,204,240)(H,205,241)(H,206,248)(H,207,255)(H,208,261)(H,209,234)(H,210,230)(H,211,256)(H,212,242)(H,213,257)(H,214,249)(H,231,232)(H,264,265)(H4,176,177,179)/t83-,84-,85-,86-,87+,88+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,130-,131-,132-,133-,134-/m0/s1

Standard InChI Key:  CLAFBNXESHRGJL-YYSGPKNVSA-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
Candida albicans (78123 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: 3928.57Molecular Weight (Monoisotopic): 3925.7289AlogP: ┄#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]
2. Krishnakumari V, Rangaraj N, Nagaraj R..  (2009)  Antifungal activities of human beta-defensins HBD-1 to HBD-3 and their C-terminal analogs Phd1 to Phd3.,  53  (1): [PMID:18809937] [10.1128/aac.00470-08]

Source

Source(1):

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