4-((S)-6-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylamino)-5-(2-(2-(2-amino-6-oxo-1H-purin-9(6H)-yl)-N-(2-((2S,4R)-1-((S)-2,6-bis((2S,4R)-1-((2S,4R)-1-((2R,4R)-4-aminopyrrolidine-2-carbonyl)-4-guanidinopyrrolidine-2-carbonyl)-4-guanidinopyrrolidine-2-carboxamido)hexanoyl)-4-guanidinopyrrolidine-2-carboxamido)ethyl)acetamido)acetamido)-6-oxohexylcarbamoyl)phenylboronic acid

ID: ALA4524992

PubChem CID: 155538739

Max Phase: Preclinical

Molecular Formula: C79H120BN37O17

Molecular Weight: 1870.88

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)N[C@@H]1C[C@@H](C(=O)NCCN(CC(=O)N[C@@H](CCCCNC(=O)c2ccc(B(O)O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)N(C(=O)[C@H](CCCCNC(=O)[C@@H]2C[C@@H](NC(=N)N)CN2C(=O)[C@@H]2C[C@@H](NC(=N)N)CN2C(=O)[C@H]2C[C@@H](N)CN2)NC(=O)[C@@H]2C[C@@H](NC(=N)N)CN2C(=O)[C@@H]2C[C@@H](NC(=N)N)CN2C(=O)[C@H]2C[C@@H](N)CN2)C1

Standard InChI:  InChI=1S/C79H120BN37O17/c81-40-20-51(98-27-40)70(129)116-32-45(104-77(90)91)25-56(116)72(131)114-30-43(102-75(86)87)23-54(114)65(124)96-16-4-2-6-49(107-67(126)55-24-44(103-76(88)89)31-115(55)73(132)57-26-46(105-78(92)93)33-117(57)71(130)52-21-41(82)28-99-52)69(128)113-29-42(101-74(84)85)22-53(113)66(125)97-17-18-111(59(120)35-112-36-100-60-62(112)109-79(94)110-68(60)127)34-58(119)106-48(64(123)108-50(61(83)121)19-37-7-13-47(118)14-8-37)5-1-3-15-95-63(122)38-9-11-39(12-10-38)80(133)134/h7-14,36,40-46,48-57,98-99,118,133-134H,1-6,15-35,81-82H2,(H2,83,121)(H,95,122)(H,96,124)(H,97,125)(H,106,119)(H,107,126)(H,108,123)(H4,84,85,101)(H4,86,87,102)(H4,88,89,103)(H4,90,91,104)(H4,92,93,105)(H3,94,109,110,127)/t40-,41-,42-,43-,44-,45-,46-,48+,49+,50+,51-,52-,53+,54+,55+,56+,57+/m1/s1

Standard InChI Key:  AGBIFLADOUJQFK-JHIBYZCQSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4524992

   ---

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: 1870.88

Molecular Weight (Monoisotopic): 1869.9756

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. Dai Y, Peralta AN, Wynn JE, Sherpa C, Li H, Verma A, Le Grice SFJ, Santos WL..  (2019)  Molecular recognition of a branched peptide with HIV-1 Rev Response Element (RRE) RNA.,  27  (8): [PMID:30879859] [10.1016/j.bmc.2019.03.016]

Source

Source(1):

• Scientific Literature