N,N'-(5S,5'S)-6,6'-((3R,3'R,5R,5'R)-5,5'-(3R,3'R,5S,5'S)-5,5'-((S)-6-(2-(N-(2-((2S,4R)-2-((3R,5R)-5-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylcarbamoyl)pyrrolidin-3-ylcarbamoyl)-4-guanidinopyrrolidin-1-yl)-2-oxoethyl)-2-(2-amino-6-oxo-1H-purin-9(6H)-yl)acetamido)ethylamino)-6-oxohexane-1,5-diyl)bis(azanediyl)bis(oxomethylene)bis(3-guanidinopyrrolidine-5,1-diyl)bis(oxomethylene)bis(3-aminopyrrolidine-5,1-diyl))bis(5-amino-6-oxohexane-6,1-diyl)dipyrazine-2-carboxamide

ID: ALA4569722

PubChem CID: 155551955

Max Phase: Preclinical

Molecular Formula: C81H119N37O16

Molecular Weight: 1867.09

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)N[C@@H]1C[C@@H](C(=O)N[C@H]2CN[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)C2)N(C(=O)CN(CCNC(=O)[C@H](CCCCNC(=O)[C@@H]2C[C@@H](NC(=N)N)CN2C(=O)[C@H]2C[C@@H](N)CN2C(=O)[C@@H](N)CCCCNC(=O)c2cnccn2)NC(=O)[C@@H]2C[C@@H](NC(=N)N)CN2C(=O)[C@H]2C[C@@H](N)CN2C(=O)[C@@H](N)CCCCNC(=O)c2cnccn2)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C1

Standard InChI:  InChI=1S/C81H119N37O16/c82-42-24-59(115(33-42)74(131)49(84)7-1-4-14-98-67(124)54-31-94-17-19-96-54)76(133)117-36-46(106-79(89)90)27-56(117)70(127)100-16-6-3-9-51(108-72(129)58-29-47(107-80(91)92)37-118(58)77(134)60-25-43(83)34-116(60)75(132)50(85)8-2-5-15-99-68(125)55-32-95-18-20-97-55)66(123)101-21-22-112(61(120)38-113-40-103-63-65(113)110-81(93)111-73(63)130)39-62(121)114-35-45(105-78(87)88)28-57(114)71(128)104-44-26-53(102-30-44)69(126)109-52(64(86)122)23-41-10-12-48(119)13-11-41/h10-13,17-20,31-32,40,42-47,49-53,56-60,102,119H,1-9,14-16,21-30,33-39,82-85H2,(H2,86,122)(H,98,124)(H,99,125)(H,100,127)(H,101,123)(H,104,128)(H,108,129)(H,109,126)(H4,87,88,105)(H4,89,90,106)(H4,91,92,107)(H3,93,110,111,130)/t42-,43-,44-,45-,46-,47-,49+,50+,51+,52+,53-,56+,57+,58+,59-,60-/m1/s1

Standard InChI Key:  BTRVHIOTNNIMMI-YJTYNKDRSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4569722

   ---

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: 1867.09

Molecular Weight (Monoisotopic): 1865.9636

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