(S)-N1-((2S,3R)-1-((S)-2-((2S,3R)-3-((2S,3S,4S,5S,6R)-3-((2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)tetrahydro-2H-pyran-2-yloxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-1-((S)-1-(2-((S)-2-((2S,3S)-1-((S)-5-amino-1-((S)-2-((2S,3R)-1-((S)-1-((S)-1-amino-3-methyl-1-oxobutan-2-ylamino)-5-guanidino-1-oxopentan-2-ylamino)-3-hydroxy-1-oxobutan-2-ylcarbamoyl)pyrrolidin-1-yl)-1,5-dioxopentan-2-ylamino)-3-methyl-1-oxopentan-2-ylcarbamoyl)pyrrolidin-1-yl)-2-oxoethylamino)-4-methyl-1-oxopentan-2-ylamino)-1-oxobutan-2-ylcarbamoyl)pyrrolidin-1-yl)-3-hydroxy-1-oxobutan-2-yl)-2-((2S,5S,8S,14S,17S)-2,5-di-sec-butyl-14-(3-guanidinopropyl)-17-((R)-1-hydroxyethyl)-8-methyl-4,7,10,13,16,19,23-heptaoxo-3,6,9,12,15,18-hexaazatetracosanamido)pentanediamide

ID: ALA4473866

PubChem CID: 155536828

Max Phase: Preclinical

Molecular Formula: C115H197N29O42

Molecular Weight: 2658.00

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CCCC(C)=O)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O)[C@@H](C)O)[C@@H](C)CC

Standard InChI:  InChI=1S/C115H197N29O42/c1-18-51(8)78(104(174)132-64(35-37-73(117)154)109(179)143-41-25-31-67(143)101(171)139-82(57(14)150)107(177)130-62(29-23-39-124-115(121)122)98(168)135-77(50(6)7)94(118)164)137-100(170)66-30-24-40-142(66)76(157)45-126-97(167)65(43-49(4)5)133-108(178)84(59(16)181-113-93(90(162)87(159)70(47-146)183-113)186-111-85(128-60(17)152)88(160)92(71(48-147)184-111)185-112-91(163)89(161)86(158)69(46-145)182-112)141-102(172)68-32-26-42-144(68)110(180)83(58(15)151)140-99(169)63(34-36-72(116)153)131-103(173)79(52(9)19-2)138-105(175)80(53(10)20-3)136-95(165)55(12)127-75(156)44-125-96(166)61(28-22-38-123-114(119)120)129-106(176)81(56(13)149)134-74(155)33-21-27-54(11)148/h49-53,55-59,61-71,77-93,111-113,145-147,149-151,158-163H,18-48H2,1-17H3,(H2,116,153)(H2,117,154)(H2,118,164)(H,125,166)(H,126,167)(H,127,156)(H,128,152)(H,129,176)(H,130,177)(H,131,173)(H,132,174)(H,133,178)(H,134,155)(H,135,168)(H,136,165)(H,137,170)(H,138,175)(H,139,171)(H,140,169)(H,141,172)(H4,119,120,123)(H4,121,122,124)/t51-,52-,53-,55-,56+,57+,58+,59+,61-,62-,63-,64-,65-,66-,67-,68-,69+,70+,71+,77-,78-,79-,80-,81-,82-,83-,84-,85+,86-,87+,88+,89-,90-,91+,92+,93-,111-,112-,113-/m0/s1

Standard InChI Key:  RNVOONDGKKNHQG-RZOMHTMRSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4473866

    ---

Associated Targets(Human)

LAMA1 Tbio Laminin subunit alpha-1 (52 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
LTF Tbio Lactotransferrin (52 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: 2658.00Molecular Weight (Monoisotopic): 2656.4171AlogP: #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. Hinou H, Kikuchi S, Ochi R, Igarashi K, Takada W, Nishimura SI..  (2019)  Synthetic glycopeptides reveal specific binding pattern and conformational change at O-mannosylated position of α-dystroglycan by POMGnT1 catalyzed GlcNAc modification.,  27  (13): [PMID:31079966] [10.1016/j.bmc.2019.05.008]

Source