(S)-2-((S)-2-((2S,3R)-2-((S)-1-((S)-2,6-bis((S)-6-amino-2-((S)-2-((S)-2-amino-3-(1H-indol-3-yl)propanamido)-3-(4-hydroxyphenyl)propanamido)hexanamido)hexanoyl)pyrrolidine-2-carboxamido)-3-hydroxybutanamido)-3-(1H-indol-3-yl)propanamido)-3-(4-hydroxyphenyl)propanoic acid

ID: ALA4476333

PubChem CID: 155538365

Max Phase: Preclinical

Molecular Formula: C87H109N17O16

Molecular Weight: 1648.93

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

Standard InChI:  InChI=1S/C87H109N17O16/c1-50(105)76(85(117)101-73(46-56-49-95-67-20-7-4-17-62(56)67)83(115)102-74(87(119)120)43-53-29-35-59(108)36-30-53)103-84(116)75-24-14-40-104(75)86(118)70(98-80(112)69(22-9-12-38-89)97-82(114)72(42-52-27-33-58(107)34-28-52)100-78(110)64(91)45-55-48-94-66-19-6-3-16-61(55)66)23-10-13-39-92-79(111)68(21-8-11-37-88)96-81(113)71(41-51-25-31-57(106)32-26-51)99-77(109)63(90)44-54-47-93-65-18-5-2-15-60(54)65/h2-7,15-20,25-36,47-50,63-64,68-76,93-95,105-108H,8-14,21-24,37-46,88-91H2,1H3,(H,92,111)(H,96,113)(H,97,114)(H,98,112)(H,99,109)(H,100,110)(H,101,117)(H,102,115)(H,103,116)(H,119,120)/t50-,63+,64+,68+,69+,70+,71+,72+,73+,74+,75+,76+/m1/s1

Standard InChI Key:  WXUCFWIEXOJROQ-KSOXJNRFSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4476333

   ---

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: 1648.93

Molecular Weight (Monoisotopic): 1647.8238

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