N,N'-(S,R,R,R,5S,5'S)-6,6'-((S)-6-((2S,4R)-2-((2S,4R)-2-((S)-1-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylamino)-1-oxo-6-(pyrazine-2-carboxamido)hexan-2-ylcarbamoyl)-4-guanidinopyrrolidine-1-carbonyl)-4-guanidinopyrrolidin-1-yl)-6-oxohexane-1,5-diyl)bis(azanediyl)bis(5-((2R,4R)-4-((2S,4R)-4-guanidinopyrrolidine-2-carboxamido)pyrrolidine-2-carboxamido)-6-oxohexane-6,1-diyl)dipyrazine-2-carboxamide

ID: ALA4539229

PubChem CID: 155550208

Max Phase: Preclinical

Molecular Formula: C82H122N36O15

Molecular Weight: 1852.12

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)N[C@@H]1C[C@@H](C(=O)N2C[C@H](NC(=N)N)C[C@H]2C(=O)N[C@@H](CCCCNC(=O)c2cnccn2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N(C(=O)[C@H](CCCCNC(=O)[C@H](CCCCNC(=O)c2cnccn2)NC(=O)[C@H]2C[C@@H](NC(=O)[C@@H]3C[C@@H](NC(=N)N)CN3)CN2)NC(=O)[C@H](CCCCNC(=O)c2cnccn2)NC(=O)[C@H]2C[C@@H](NC(=O)[C@@H]3C[C@@H](NC(=N)N)CN3)CN2)C1

Standard InChI:  InChI=1S/C82H122N36O15/c83-65(120)55(27-43-13-15-50(119)16-14-43)116-71(126)53(11-3-7-20-101-69(124)62-40-94-23-26-97-62)114-76(131)63-32-48(110-81(88)89)41-117(63)78(133)64-33-49(111-82(90)91)42-118(64)77(132)54(115-70(125)52(10-2-6-19-100-68(123)61-39-93-22-25-96-61)113-75(130)59-29-45(35-103-59)107-73(128)57-31-47(37-105-57)109-80(86)87)12-4-8-17-98-66(121)51(9-1-5-18-99-67(122)60-38-92-21-24-95-60)112-74(129)58-28-44(34-102-58)106-72(127)56-30-46(36-104-56)108-79(84)85/h13-16,21-26,38-40,44-49,51-59,63-64,102-105,119H,1-12,17-20,27-37,41-42H2,(H2,83,120)(H,98,121)(H,99,122)(H,100,123)(H,101,124)(H,106,127)(H,107,128)(H,112,129)(H,113,130)(H,114,131)(H,115,125)(H,116,126)(H4,84,85,108)(H4,86,87,109)(H4,88,89,110)(H4,90,91,111)/t44-,45-,46-,47-,48-,49-,51+,52+,53+,54+,55+,56+,57+,58-,59-,63+,64+/m1/s1

Standard InChI Key:  ANJPFTGGWYJVPO-VRDRNMHYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4539229

   ---

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: 1852.12

Molecular Weight (Monoisotopic): 1850.9890

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