(6S,9S,12S,15S,18S,21S,24S,26aS,31aS)-21-benzyl-12,15-di-sec-butyl-9,18-diisobutyl-6-isopropyl-24-phenethylicosahydro-1H-dipyrrolo[1,2-a:1',2'-d][1,4,7,10,13,16,19,22,25]nonaazacycloheptacosine-5,8,11,14,17,20,23,26,31(31aH)-nonaone

ID: ALA1077139

PubChem CID: 44224352

Max Phase: Preclinical

Molecular Formula: C58H87N9O9

Molecular Weight: 1054.39

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O

Standard InChI:  InChI=1S/C58H87N9O9/c1-11-37(9)48-55(73)62-43(32-35(5)6)52(70)63-47(36(7)8)58(76)67-30-20-26-46(67)57(75)66-29-19-25-45(66)54(72)59-41(28-27-39-21-15-13-16-22-39)50(68)61-44(33-40-23-17-14-18-24-40)51(69)60-42(31-34(3)4)53(71)64-49(38(10)12-2)56(74)65-48/h13-18,21-24,34-38,41-49H,11-12,19-20,25-33H2,1-10H3,(H,59,72)(H,60,69)(H,61,68)(H,62,73)(H,63,70)(H,64,71)(H,65,74)/t37-,38-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1

Standard InChI Key:  OBFWITWFZWZPAZ-MOMKTGGBSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1077139

   cyclo[Ile-Ile-Leu-Val-Pro-Pro-hPhe-Phe-Leu]

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1054.39

Molecular Weight (Monoisotopic): 1053.6627

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. Drygała P, Olejnik J, Mazur A, Kierus K, Jankowski S, Zimecki M, Zabrocki J..  (2009)  Synthesis and immunosuppressive activity of cyclolinopeptide A analogues containing homophenylalanine.,  44  (9): [PMID:19487056] [10.1016/j.ejmech.2009.03.037]

Source

Source(1):

• Scientific Literature