(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S)-29-amino-11-(2-amino-2-oxoethyl)-8-(4-aminobutyl)-14,20,23-tris(4-boronobenzyl)-30-(4-boronophenyl)-2,17,26-tris(4-hydroxybenzyl)-5-(hydroxymethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-3,6,9,12,15,18,21,24,27-nonaazatriacontan-1-oic acid

ID: ALA4441019

PubChem CID: 155514569

Max Phase: Preclinical

Molecular Formula: C76H92B4N12O24

Molecular Weight: 1600.88

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(B(O)O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(B(O)O)cc1)NC(=O)[C@H](Cc1ccc(B(O)O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccc(B(O)O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

Standard InChI:  InChI=1S/C76H92B4N12O24/c81-32-2-1-3-57(68(99)92-65(41-93)75(106)91-64(76(107)108)39-48-16-30-55(96)31-17-48)84-74(105)63(40-66(83)97)90-73(104)61(36-45-10-24-52(25-11-45)80(115)116)88-72(103)62(38-47-14-28-54(95)29-15-47)89-71(102)60(35-44-8-22-51(23-9-44)79(113)114)87-70(101)59(34-43-6-20-50(21-7-43)78(111)112)86-69(100)58(37-46-12-26-53(94)27-13-46)85-67(98)56(82)33-42-4-18-49(19-5-42)77(109)110/h4-31,56-65,93-96,109-116H,1-3,32-41,81-82H2,(H2,83,97)(H,84,105)(H,85,98)(H,86,100)(H,87,101)(H,88,103)(H,89,102)(H,90,104)(H,91,106)(H,92,99)(H,107,108)/t56-,57-,58-,59-,60-,61-,62-,63-,64-,65-/m0/s1

Standard InChI Key:  IEVRCVGSFIMKOI-RDPZKNQHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4441019

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1600.88

Molecular Weight (Monoisotopic): 1600.6720

AlogP: ┄

#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. Wynn JE, Zhang W, Tebit DM, Gray LR, Hammarskjold ML, Rekosh D, Santos WL..  (2016)  Characterization and in vitro activity of a branched peptide boronic acid that interacts with HIV-1 RRE RNA.,  24  (17): [PMID:27091070] [10.1016/j.bmc.2016.04.009]

Source

Source(1):

• Scientific Literature