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(3S,9S,12S,15S,18S,24S,27S,30S,33S,36S)-1-((S)-1-((S)-2-((S)-4-amino-2-((S)-4-amino-2-((2S,3R)-2-amino-3-hydroxybutanamido)-4-oxobutanamido)-4-oxobutanamido)-3-hydroxypropanoyl)pyrrolidin-2-yl)-27-(2-amino-2-oxoethyl)-12,18-dibenzyl-15,36-bis((R)-1-hydroxyethyl)-3,30,33-tris(hydroxymethyl)-9-isopropyl-24-methyl-1,4,7,10,13,16,19,22,25,28,31,34-dodecaoxo-2,5,8,11,14,17,20,23,26,29,32,35-dodecaazaheptatriacontan-37-oic acid

ID: ALA5189089

Chembl Id: CHEMBL5189089

PubChem CID: 168279036

Max Phase: Preclinical

Molecular Formula: C71H106N20O28

Molecular Weight: 1687.74

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O

Standard InChI:  InChI=1S/C71H106N20O28/c1-31(2)54(88-52(103)26-77-59(106)43(27-92)86-66(113)47-18-13-19-91(47)70(117)46(30-95)87-62(109)41(23-49(73)100)80-60(107)42(24-50(74)101)81-67(114)53(75)33(4)96)68(115)83-39(21-37-16-11-8-12-17-37)63(110)89-55(34(5)97)69(116)82-38(20-36-14-9-7-10-15-36)58(105)76-25-51(102)78-32(3)57(104)79-40(22-48(72)99)61(108)84-44(28-93)64(111)85-45(29-94)65(112)90-56(35(6)98)71(118)119/h7-12,14-17,31-35,38-47,53-56,92-98H,13,18-30,75H2,1-6H3,(H2,72,99)(H2,73,100)(H2,74,101)(H,76,105)(H,77,106)(H,78,102)(H,79,104)(H,80,107)(H,81,114)(H,82,116)(H,83,115)(H,84,108)(H,85,111)(H,86,113)(H,87,109)(H,88,103)(H,89,110)(H,90,112)(H,118,119)/t32-,33+,34+,35+,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,53-,54-,55-,56-/m0/s1

Standard InChI Key:  CTXYFCOEFFGFII-KLCMIFLUSA-N

Alternative Forms

  1. Parent:

    ALA5189089

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Associated Targets(non-human)

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

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Calculated Properties

Molecular Weight: 1687.74Molecular Weight (Monoisotopic): 1686.7485AlogP: #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. 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