(R)-2-((S)-1-((6S,9S,12S,15S,18S)-18-((1H-imidazol-5-yl)methyl)-15-sec-butyl-6-(3-guanidinopropyl)-12-(4-hydroxy-3,5-diiodobenzyl)-9-isopropyl-4,7,10,13,16-pentaoxo-2,5,8,11,14,17-hexaazanonadecane)pyrrolidine-2-carboxamido)propanoic acid

ID: ALA4576650

Chembl Id: CHEMBL4576650

PubChem CID: 155553930

Max Phase: Preclinical

Molecular Formula: C43H65I2N13O10

Molecular Weight: 1177.88

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O

Standard InChI:  InChI=1S/C43H65I2N13O10/c1-7-22(4)34(40(65)55-30(17-25-18-49-20-51-25)41(66)58-13-9-11-31(58)38(63)52-23(5)42(67)68)57-37(62)29(16-24-14-26(44)35(60)27(45)15-24)54-39(64)33(21(2)3)56-36(61)28(53-32(59)19-48-6)10-8-12-50-43(46)47/h14-15,18,20-23,28-31,33-34,48,60H,7-13,16-17,19H2,1-6H3,(H,49,51)(H,52,63)(H,53,59)(H,54,64)(H,55,65)(H,56,61)(H,57,62)(H,67,68)(H4,46,47,50)/t22-,23+,28-,29-,30-,31-,33-,34-/m0/s1

Standard InChI Key:  GFROROPOILTMCL-FMURTQEGSA-N

Alternative Forms

1. Parent:

   

   ALA4576650

   ---

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: 1177.88

Molecular Weight (Monoisotopic): 1177.3067

AlogP:

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HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

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Np Likeness Score:

References

1.  (2013)  beta-arrestin effectors and compositions and methods of use thereof, 

Source

Source(1):

• Patent Bioactivity Data