H2N-KL-Tic-Oic-K-Tic-Oic-F-Tic-Oic-K-Tic-Oic-F-Tic-Oic-K-Tic-Oic-KKKK-CONH2

ID: ALA1255643

Chembl Id: CHEMBL1255643

PubChem CID: 52946991

Max Phase: Preclinical

Molecular Formula: C186H260N32O23

Molecular Weight: 3312.33

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N2Cc3ccccc3C[C@H]2C(=O)N2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)N3Cc4ccccc4C[C@H]3C(=O)N3C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N4Cc5ccccc5C[C@H]4C(=O)N4C[C@@H](C(=O)N[C@@H](Cc5ccccc5)C(=O)N5Cc6ccccc6C[C@H]5C(=O)N5C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N6Cc7ccccc7C[C@H]6C(=O)N6C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)C7CCCCC76)C6CCCCC65)C5CCCCC54)C4CCCCC43)C3CCCCC32)C2CCCCC21

Standard InChI:  InChI=1S/C186H260N32O23/c1-114(2)93-149(206-171(226)141(195)71-33-41-85-187)178(233)210-105-126-62-18-12-56-120(126)99-161(210)184(239)214-109-136(130-66-22-28-80-153(130)214)166(221)201-147(77-39-47-91-193)176(231)208-103-124-60-16-10-54-118(124)97-159(208)182(237)217-112-139(133-69-25-31-83-156(133)217)169(224)204-151(95-116-51-7-4-8-52-116)180(235)212-107-128-64-20-14-58-122(128)101-163(212)186(241)216-111-138(132-68-24-30-82-155(132)216)168(223)203-148(78-40-48-92-194)177(232)209-104-125-61-17-11-55-119(125)98-160(209)183(238)218-113-140(134-70-26-32-84-157(134)218)170(225)205-150(94-115-49-5-3-6-50-115)179(234)211-106-127-63-19-13-57-121(127)100-162(211)185(240)215-110-137(131-67-23-29-81-154(131)215)167(222)202-146(76-38-46-90-192)175(230)207-102-123-59-15-9-53-117(123)96-158(207)181(236)213-108-135(129-65-21-27-79-152(129)213)165(220)198-143(73-35-43-87-189)173(228)200-145(75-37-45-89-191)174(229)199-144(74-36-44-88-190)172(227)197-142(164(196)219)72-34-42-86-188/h3-20,49-64,114,129-163H,21-48,65-113,187-195H2,1-2H3,(H2,196,219)(H,197,227)(H,198,220)(H,199,229)(H,200,228)(H,201,221)(H,202,222)(H,203,223)(H,204,224)(H,205,225)(H,206,226)/t129?,130?,131?,132?,133?,134?,135-,136-,137-,138-,139-,140-,141+,142+,143+,144+,145+,146+,147+,148+,149+,150+,151+,152?,153?,154?,155?,156?,157?,158+,159+,160+,161+,162+,163+/m1/s1

Standard InChI Key:  FAGFRRHJHKRXKQ-JLMPJPFUSA-N

Alternative Forms

  1. Parent:

    ALA1255643

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Associated Targets(non-human)

Acinetobacter baumannii (41033 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Staphylococcus aureus (210822 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Yersinia pestis (750 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Brucella abortus (80 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Brucella suis (86 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Bacillus anthracis (2936 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Burkholderia pseudomallei (576 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: 3312.33Molecular Weight (Monoisotopic): 3310.0159AlogP: #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. Venugopal D, Klapper D, Srouji AH, Bhonsle JB, Borschel R, Mueller A, Russell AL, Williams BC, Hicks RP..  (2010)  Novel antimicrobial peptides that exhibit activity against select agents and other drug resistant bacteria.,  18  (14): [PMID:20558071] [10.1016/j.bmc.2010.05.065]

Source