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(2S,2'S)-2,2'-((2,2'-(2-oxopiperazine-1,4-diyl)bis(acetyl))bis(azanediyl))bis(3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methylpropanamide)

ID: ALA5202526

Chembl Id: CHEMBL5202526

PubChem CID: 168293829

Max Phase: Preclinical

Molecular Formula: C42H44F4N6O7

Molecular Weight: 820.84

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)CN2CCN(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)C(=O)N(C)c3ccc(OC)cc3)C(=O)C2)cc1

Standard InChI:  InChI=1S/C42H44F4N6O7/c1-49(32-5-9-34(58-3)10-6-32)41(56)36(19-26-15-28(43)21-29(44)16-26)47-38(53)23-51-13-14-52(40(55)25-51)24-39(54)48-37(20-27-17-30(45)22-31(46)18-27)42(57)50(2)33-7-11-35(59-4)12-8-33/h5-12,15-18,21-22,36-37H,13-14,19-20,23-25H2,1-4H3,(H,47,53)(H,48,54)/t36-,37-/m0/s1

Standard InChI Key:  GGDYDLLLKOBJEX-BCRBLDSWSA-N

Alternative Forms

  1. Parent:

    ALA5202526

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Associated Targets(Human)

MT4 (17854 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Human immunodeficiency virus 1 (70413 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
gag Structural capsid protein (291 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 820.84Molecular Weight (Monoisotopic): 820.3208AlogP: 3.49#Rotatable Bonds: 16
Polar Surface Area: 140.83Molecular Species: NEUTRALHBA: 8HBD: 2
#RO5 Violations: 1HBA (Lipinski): 13HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.53CX Basic pKa: 3.96CX LogP: 3.18CX LogD: 3.18
Aromatic Rings: 4Heavy Atoms: 59QED Weighted: 0.16Np Likeness Score: -0.89

References

1. Zhang X, Sun L, Meuser ME, Zalloum WA, Xu S, Huang T, Cherukupalli S, Jiang X, Ding X, Tao Y, Kang D, De Clercq E, Pannecouque C, Dick A, Cocklin S, Liu X, Zhan P..  (2021)  Design, synthesis, and mechanism study of dimerized phenylalanine derivatives as novel HIV-1 capsid inhibitors.,  226  [PMID:34592608] [10.1016/j.ejmech.2021.113848]

Source