NA

ID: ALA3577596

PubChem CID: 122177879

Max Phase: Preclinical

Molecular Formula: C106H157N25O25S8

Molecular Weight: 2438.11

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(N)=O)S(=O)(=O)CCN)S(=O)(=O)CCN)S(=O)(=O)CCN)S(=O)(=O)CCN)S(=O)(=O)CCN)S(=O)(=O)CCN)S(=O)(=O)CCN)S(=O)(=O)CCN

Standard InChI:  InChI=1S/C106H157N25O25S8/c1-82(132)116-91(58-83-26-10-2-11-27-83)66-125(158(143,144)51-43-108)75-100(134)118-93(60-85-30-14-4-15-31-85)68-127(160(147,148)53-45-110)77-102(136)120-95(62-87-34-18-6-19-35-87)70-129(162(151,152)55-47-112)79-104(138)122-97(64-89-38-22-8-23-39-89)72-131(164(155,156)57-49-114)81-106(140)123-98(65-90-40-24-9-25-41-90)73-130(163(153,154)56-48-113)80-105(139)121-96(63-88-36-20-7-21-37-88)71-128(161(149,150)54-46-111)78-103(137)119-94(61-86-32-16-5-17-33-86)69-126(159(145,146)52-44-109)76-101(135)117-92(59-84-28-12-3-13-29-84)67-124(74-99(115)133)157(141,142)50-42-107/h2-41,91-98H,42-81,107-114H2,1H3,(H2,115,133)(H,116,132)(H,117,135)(H,118,134)(H,119,137)(H,120,136)(H,121,139)(H,122,138)(H,123,140)/t91-,92-,93-,94-,95-,96-,97-,98-/m0/s1

Standard InChI Key:  AUICBGZCBCQYSX-FKMZDNKFSA-N

Molfile:  

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M  END

Alternative Forms

  1. Parent:

    ALA3577596

    ---

Associated Targets(non-human)

Staphylococcus aureus (210822 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Staphylococcus epidermidis (22802 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Enterococcus faecalis (29875 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pseudomonas aeruginosa (123386 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Escherichia (30 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: 2438.11Molecular Weight (Monoisotopic): 2435.9548AlogP: #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. Li Y, Wu H, Teng P, Bai G, Lin X, Zuo X, Cao C, Cai J..  (2015)  Helical Antimicrobial Sulfono-γ-AApeptides.,  58  (11): [PMID:26020456] [10.1021/acs.jmedchem.5b00537]

Source