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྾

(S,R,R,R,2R,2'R,4R,4'R)-N,N'-((S)-6-((2R,4R)-4-amino-2-((2S,4R)-2-((2R,4R)-4-amino-2-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)-4-guanidinopyrrolidine-1-carbonyl)pyrrolidin-1-yl)-6-oxohexane-1,5-diyl)bis(4-amino-1-((2S,4R)-1-((2R,4R)-4-aminopyrrolidine-2-carbonyl)-4-guanidinopyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide)

main product photo

ID: ALA4537497

PubChem CID: 155548531

Max Phase: Preclinical

Molecular Formula: C63H102N28O12

Molecular Weight: 1443.69

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary
This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  N=C(N)N[C@@H]1C[C@@H](C(=O)N2C[C@H](N)C[C@@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N(C(=O)[C@H]2C[C@@H](N)CN2C(=O)[C@H](CCCCNC(=O)[C@H]2C[C@@H](N)CN2C(=O)[C@@H]2C[C@@H](NC(=N)N)CN2C(=O)[C@H]2C[C@@H](N)CN2)NC(=O)[C@H]2C[C@@H](N)CN2C(=O)[C@@H]2C[C@@H](NC(=N)N)CN2C(=O)[C@H]2C[C@@H](N)CN2)C1

Standard InChI:  InChI=1S/C63H102N28O12/c64-29-10-41(78-19-29)55(98)89-25-35(80-61(71)72)16-47(89)58(101)85-21-31(66)12-43(85)51(94)77-8-2-1-3-39(83-52(95)44-13-32(67)22-86(44)59(102)48-17-36(81-62(73)74)26-90(48)56(99)42-11-30(65)20-79-42)54(97)88-24-34(69)15-46(88)57(100)91-27-37(82-63(75)76)18-49(91)60(103)87-23-33(68)14-45(87)53(96)84-40(50(70)93)9-28-4-6-38(92)7-5-28/h4-7,29-37,39-49,78-79,92H,1-3,8-27,64-69H2,(H2,70,93)(H,77,94)(H,83,95)(H,84,96)(H4,71,72,80)(H4,73,74,81)(H4,75,76,82)/t29-,30-,31-,32-,33-,34-,35-,36-,37-,39+,40+,41-,42-,43-,44-,45-,46-,47+,48+,49+/m1/s1

Standard InChI Key:  LJAHCEUDWKNLCQ-WOYNRNHQSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4537497

    ---

Associated Targets(non-human)

Rev responsive element (RRE) RNA (117 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: 1443.69Molecular Weight (Monoisotopic): 1442.8232AlogP: ┄#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. Dai Y, Peralta AN, Wynn JE, Sherpa C, Li H, Verma A, Le Grice SFJ, Santos WL..  (2019)  Molecular recognition of a branched peptide with HIV-1 Rev Response Element (RRE) RNA.,  27  (8): [PMID:30879859] [10.1016/j.bmc.2019.03.016]

Source

Source(1):

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