(3,3',3'',3''',3''''-((2S,5S,8S,11S,14S,17S,20S,23S,26S,29S)-5,11,17,23,29-pentakis((1H-indol-3-yl)methyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decaazacyclotriacontane-2,8,14,20,26-pentayl)pentakis(propane-3,1-diyl))pentakis(azanediyl)pentakis(aminomethaniminium)

ID: ALA2382016

Max Phase: Preclinical

Molecular Formula: C85H110N30O10

Molecular Weight: 1712.02

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O

Standard InChI:  InChI=1S/C85H110N30O10/c86-81(87)96-31-11-26-61-71(116)111-66(36-46-41-101-56-21-6-1-16-51(46)56)76(121)106-62(27-12-32-97-82(88)89)72(117)112-68(38-48-43-103-58-23-8-3-18-53(48)58)78(123)108-64(29-14-34-99-84(92)93)74(119)114-70(40-50-45-105-60-25-10-5-20-55(50)60)80(125)110-65(30-15-35-100-85(94)95)75(120)115-69(39-49-44-104-59-24-9-4-19-54(49)59)79(124)109-63(28-13-33-98-83(90)91)73(118)113-67(77(122)107-61)37-47-42-102-57-22-7-2-17-52(47)57/h1-10,16-25,41-45,61-70,101-105H,11-15,26-40H2,(H,106,121)(H,107,122)(H,108,123)(H,109,124)(H,110,125)(H,111,116)(H,112,117)(H,113,118)(H,114,119)(H,115,120)(H4,86,87,96)(H4,88,89,97)(H4,90,91,98)(H4,92,93,99)(H4,94,95,100)/t61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/m0/s1

Standard InChI Key:  ZAECRZKMCOYFJV-RQJUBWCJSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2382016

   ---

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: 1712.02

Molecular Weight (Monoisotopic): 1710.9021

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. Nasrolahi Shirazi A, Tiwari RK, Brown A, Mandal D, Sun G, Parang K..  (2013)  Cyclic peptides containing tryptophan and arginine as Src kinase inhibitors.,  23  (11): [PMID:23602444] [10.1016/j.bmcl.2013.03.124]

Source

Source(1):

• Scientific Literature