(S)-2,6-bis((S)-2-((S)-2-((S)-2-amino-3-(4-boronophenyl)propanamido)-3-(4-hydroxyphenyl)propanamido)-3-(4-boronophenyl)propanamido)hexanoic acid

ID: ALA4455105

PubChem CID: 155525331

Max Phase: Preclinical

Molecular Formula: C60H72B4N8O18

Molecular Weight: 1236.52

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C60H72B4N8O18/c65-47(29-35-4-16-41(17-5-35)61(83)84)54(75)69-51(33-39-12-24-45(73)25-13-39)58(79)71-50(31-37-8-20-43(21-9-37)63(87)88)56(77)67-28-2-1-3-49(60(81)82)68-57(78)53(32-38-10-22-44(23-11-38)64(89)90)72-59(80)52(34-40-14-26-46(74)27-15-40)70-55(76)48(66)30-36-6-18-42(19-7-36)62(85)86/h4-27,47-53,73-74,83-90H,1-3,28-34,65-66H2,(H,67,77)(H,68,78)(H,69,75)(H,70,76)(H,71,79)(H,72,80)(H,81,82)/t47-,48-,49-,50-,51-,52-,53-/m0/s1

Standard InChI Key:  HEXDSWPLDVVMPN-GPTJEUSHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4455105

   ---

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: 1236.52

Molecular Weight (Monoisotopic): 1236.5337

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