4-((13S,22S,25S)-1-((2R,4R)-4-amino-1-((2S,4R)-4-guanidinopyrrolidine-2-carbonyl)pyrrolidin-2-yl)-13-(2-(N-(2-((2R,4R)-4-amino-1-((2S,4R)-4-guanidinopyrrolidine-2-carbonyl)pyrrolidine-2-carboxamido)ethyl)-2-(2-amino-6-oxo-1H-purin-9(6H)-yl)acetamido)acetamido)-25-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylcarbamoyl)-5,18-bis(2-(2-amino-6-oxo-1H-purin-9(6H)-yl)acetyl)-1,7,14,20,23-pentaoxo-22-(4-(pyrazine-2-carboxamido)butyl)-2,5,8,15,18,21,24-heptaazanonacosan-29-ylcarbamoyl)phenylboronic acid

ID: ALA4576988

PubChem CID: 155553998

Max Phase: Preclinical

Molecular Formula: C94H130BN43O22

Molecular Weight: 2225.16

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)N[C@H]1CN[C@H](C(=O)N2C[C@H](N)C[C@@H]2C(=O)NCCN(CC(=O)NCCCC[C@H](NC(=O)CN(CCNC(=O)[C@H]2C[C@@H](N)CN2C(=O)[C@@H]2C[C@@H](NC(=N)N)CN2)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)NCCN(CC(=O)N[C@@H](CCCCNC(=O)c2cnccn2)C(=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)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C1

Standard InChI:  InChI=1S/C94H130BN43O22/c96-51-30-63(137(37-51)88(157)60-32-53(34-114-60)119-90(99)100)83(152)112-24-27-131(68(143)42-134-45-116-71-75(134)125-92(103)128-85(71)154)39-65(140)108-18-4-1-7-56(121-66(141)40-133(70(145)44-136-47-118-73-77(136)127-94(105)130-87(73)156)28-25-113-84(153)64-31-52(97)38-138(64)89(158)61-33-54(35-115-61)120-91(101)102)79(148)111-23-26-132(69(144)43-135-46-117-72-76(135)126-93(104)129-86(72)155)41-67(142)122-57(8-2-6-20-110-80(149)62-36-106-21-22-107-62)81(150)123-58(82(151)124-59(74(98)146)29-48-10-16-55(139)17-11-48)9-3-5-19-109-78(147)49-12-14-50(15-13-49)95(159)160/h10-17,21-22,36,45-47,51-54,56-61,63-64,114-115,139,159-160H,1-9,18-20,23-35,37-44,96-97H2,(H2,98,146)(H,108,140)(H,109,147)(H,110,149)(H,111,148)(H,112,152)(H,113,153)(H,121,141)(H,122,142)(H,123,150)(H,124,151)(H4,99,100,119)(H4,101,102,120)(H3,103,125,128,154)(H3,104,126,129,155)(H3,105,127,130,156)/t51-,52-,53-,54-,56+,57+,58+,59+,60+,61+,63-,64-/m1/s1

Standard InChI Key:  BBYSZZQBIGWJCF-OSCNIDPUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4576988

   ---

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: 2225.16

Molecular Weight (Monoisotopic): 2224.0469

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