(S,R,R,2R,2'R)-N,N'-((5S,15S)-8-carbamoyl-6,14-dioxo-2,18-dithia-7,13-diazanonadecane-5,15-diyl)bis(2-((2S,19R)-6-allyl-2-(4-aminobutyl)-15-(benzo[d][1,3]dioxol-5-ylmethyl)-9-(4-methoxybenzyl)-4,7,10,13,16-pentaoxo-19-phenyl-12-((R)-1-phenylethyl)-3,6,9,12,15,18-hexaazaicosanamido)-6-aminohexanamide)

ID: ALA4466136

Chembl Id: CHEMBL4466136

PubChem CID: 155531596

Max Phase: Preclinical

Molecular Formula: C130H179N23O23S2

Molecular Weight: 2496.13

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  C=CCN(CC(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)NCCCCC(NC(=O)[C@H](CCSC)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CN(CC=C)C(=O)CN(Cc1ccc(OC)cc1)C(=O)CN(C(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CN[C@H](C)c1ccccc1)[C@H](C)c1ccccc1)C(N)=O)C(=O)CN(Cc1ccc(OC)cc1)C(=O)CN(C(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CN[C@H](C)c1ccccc1)[C@H](C)c1ccccc1

Standard InChI:  InChI=1S/C130H179N23O23S2/c1-11-67-146(118(158)81-150(75-93-48-54-101(171-7)55-49-93)120(160)85-152(91(5)99-39-21-15-22-40-99)122(162)83-148(77-95-52-58-110-112(71-95)175-87-173-110)116(156)73-137-89(3)97-35-17-13-18-36-97)79-114(154)139-104(44-25-30-62-131)126(166)142-106(46-27-32-64-133)128(168)144-108(60-69-177-9)125(165)136-66-34-29-43-103(124(135)164)141-130(170)109(61-70-178-10)145-129(169)107(47-28-33-65-134)143-127(167)105(45-26-31-63-132)140-115(155)80-147(68-12-2)119(159)82-151(76-94-50-56-102(172-8)57-51-94)121(161)86-153(92(6)100-41-23-16-24-42-100)123(163)84-149(78-96-53-59-111-113(72-96)176-88-174-111)117(157)74-138-90(4)98-37-19-14-20-38-98/h11-24,35-42,48-59,71-72,89-92,103-109,137-138H,1-2,25-34,43-47,60-70,73-88,131-134H2,3-10H3,(H2,135,164)(H,136,165)(H,139,154)(H,140,155)(H,141,170)(H,142,166)(H,143,167)(H,144,168)(H,145,169)/t89-,90-,91-,92-,103?,104+,105+,106-,107-,108+,109+/m1/s1

Standard InChI Key:  RXYLZVYKRQMROA-MBOKJVGESA-N

Alternative Forms

  1. Parent:

    ALA4466136

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Associated Targets(Human)

HCC4017 (113 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: 2496.13Molecular Weight (Monoisotopic): 2494.2986AlogP: #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. Singh J, Shukla SP, Desai TJ, Udugamasooriya DG..  (2016)  Identification of the minimum pharmacophore of lipid-phosphatidylserine (PS) binding peptide-peptoid hybrid PPS1D1.,  24  (18): [PMID:27485601] [10.1016/j.bmc.2016.07.045]

Source