(2S,7S)-Diaminooct-4-enedioyl-bis(Tyr-Arg-Leu-Arg-Tyr-amide)

ID: ALA4445077

PubChem CID: 155517347

Max Phase: Preclinical

Molecular Formula: C80H122N26O16

Molecular Weight: 1704.02

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C/C=C\C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O

Standard InChI:  InChI=1S/C80H122N26O16/c1-43(2)37-61(73(119)97-55(13-7-33-93-77(85)86)69(115)101-59(65(83)111)39-45-17-25-49(107)26-18-45)105-71(117)57(15-9-35-95-79(89)90)99-75(121)63(41-47-21-29-51(109)30-22-47)103-67(113)53(81)11-5-6-12-54(82)68(114)104-64(42-48-23-31-52(110)32-24-48)76(122)100-58(16-10-36-96-80(91)92)72(118)106-62(38-44(3)4)74(120)98-56(14-8-34-94-78(87)88)70(116)102-60(66(84)112)40-46-19-27-50(108)28-20-46/h5-6,17-32,43-44,53-64,107-110H,7-16,33-42,81-82H2,1-4H3,(H2,83,111)(H2,84,112)(H,97,119)(H,98,120)(H,99,121)(H,100,122)(H,101,115)(H,102,116)(H,103,113)(H,104,114)(H,105,117)(H,106,118)(H4,85,86,93)(H4,87,88,94)(H4,89,90,95)(H4,91,92,96)/b6-5-/t53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1

Standard InChI Key:  YSFKNPRFMZPTER-WFGWIIQFSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4445077

   ---

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: 1704.02

Molecular Weight (Monoisotopic): 1702.9532

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. Liu M, Mountford SJ, Richardson RR, Groenen M, Holliday ND, Thompson PE..  (2016)  Optically Pure, Structural, and Fluorescent Analogues of a Dimeric Y4 Receptor Agonist Derived by an Olefin Metathesis Approach.,  59  (13): [PMID:27295337] [10.1021/acs.jmedchem.6b00310]

Source

Source(1):

• Scientific Literature