(2R,5R,8R,11R,14R,17R,20R,23R,26R,29R,32R,35R)-35,39-diamino-32-(4-aminobutyl)-20,23-dibenzyl-5,8,11,14-tetrakis(3-guanidinopropyl)-29-isobutyl-26-isopropyl-2,17-dimethyl-4,7,10,13,16,19,22,25,28,31,34-undecaoxo-3,6,9,12,15,18,21,24,27,30,33-undecaazanonatriacontan-1-oic acid

ID: ALA2298385

PubChem CID: 76327763

Max Phase: Preclinical

Molecular Formula: C71H122N26O13

Molecular Weight: 1547.93

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC(C)C[C@@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CCCCN)C(=O)N[C@@H](C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)O)C(C)C

Standard InChI:  InChI=1S/C71H122N26O13/c1-40(2)37-52(94-62(104)47(26-14-16-32-73)90-57(99)46(74)25-13-15-31-72)65(107)97-55(41(3)4)66(108)96-54(39-45-23-11-8-12-24-45)64(106)95-53(38-44-21-9-7-10-22-44)63(105)87-42(5)56(98)89-49(28-18-34-84-69(77)78)59(101)92-51(30-20-36-86-71(81)82)61(103)93-50(29-19-35-85-70(79)80)60(102)91-48(27-17-33-83-68(75)76)58(100)88-43(6)67(109)110/h7-12,21-24,40-43,46-55H,13-20,25-39,72-74H2,1-6H3,(H,87,105)(H,88,100)(H,89,98)(H,90,99)(H,91,102)(H,92,101)(H,93,103)(H,94,104)(H,95,106)(H,96,108)(H,97,107)(H,109,110)(H4,75,76,83)(H4,77,78,84)(H4,79,80,85)(H4,81,82,86)/t42-,43-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-/m1/s1

Standard InChI Key:  ZCLFOJXUWXDVPT-YSSPPYOFSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2298385

   H-D-Lys-D-Lys-D-Leu-D-Val-D-Phe-D-Phe-D-Ala-D-Arg-D-Arg-D-Arg-D-Arg-D-Ala-OH

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: 1547.93

Molecular Weight (Monoisotopic): 1546.9685

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. Jagota S, Rajadas J.  (2013)  Synthesis of d-amino acid peptides and their effect on beta-amyloid aggregation and toxicity in transgenic Caenorhabditis elegans,  22  (8): [10.1007/s00044-012-0386-2]

Source

Source(1):

• Scientific Literature