(2S,5S,8S,11S,14S,17S,20S,23S)-23-amino-11-(2-amino-2-oxoethyl)-8,14-bis(4-aminobutyl)-17-(4-boronobenzyl)-24-(4-boronophenyl)-2,20-bis(4-hydroxybenzyl)-5-(hydroxymethyl)-4,7,10,13,16,19,22-heptaoxo-3,6,9,12,15,18,21-heptaazatetracosan-1-oic acid

ID: ALA4555854

PubChem CID: 155556906

Max Phase: Preclinical

Molecular Formula: C55H75B2N11O17

Molecular Weight: 1183.89

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)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/C55H75B2N11O17/c58-23-3-1-5-40(49(74)66-44(29-47(61)72)53(78)63-41(6-2-4-24-59)50(75)68-46(30-69)54(79)67-45(55(80)81)28-34-13-21-38(71)22-14-34)62-51(76)43(26-32-9-17-36(18-10-32)57(84)85)65-52(77)42(27-33-11-19-37(70)20-12-33)64-48(73)39(60)25-31-7-15-35(16-8-31)56(82)83/h7-22,39-46,69-71,82-85H,1-6,23-30,58-60H2,(H2,61,72)(H,62,76)(H,63,78)(H,64,73)(H,65,77)(H,66,74)(H,67,79)(H,68,75)(H,80,81)/t39-,40-,41-,42-,43-,44-,45-,46-/m0/s1

Standard InChI Key:  OHULUSGRTAROQV-QVWIHFFISA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4555854

   ---

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: 1183.89

Molecular Weight (Monoisotopic): 1183.5529

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