2-[4-[2-[[(1S)-2-[[2-[[(1S)-4-amino-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[2-[[(1S)-2-[[(1S)-1-[[(1S)-1-carbamoyl-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]amino]-1-[(4-benzoylphenyl)methyl]-2-oxo-ethyl]amino]-1-(1-naphthylmethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

ID: ALA3954412

Chembl Id: CHEMBL3954412

PubChem CID: 134144355

Max Phase: Preclinical

Molecular Formula: C88H115N19O19S

Molecular Weight: 1775.07

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)C(Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(C)C)C(N)=O

Standard InChI:  InChI=1S/C88H115N19O19S/c1-52(2)39-67(84(122)98-65(80(90)118)29-38-127-6)100-87(125)71(43-61-45-91-51-94-61)96-73(109)46-93-88(126)78(53(3)4)103-81(119)54(5)95-83(121)70(42-60-44-92-64-22-13-12-21-63(60)64)102-82(120)66(27-28-72(89)108)99-85(123)68(40-55-23-25-58(26-24-55)79(117)57-16-8-7-9-17-57)101-86(124)69(41-59-19-14-18-56-15-10-11-20-62(56)59)97-74(110)47-104-30-32-105(48-75(111)112)34-36-107(50-77(115)116)37-35-106(33-31-104)49-76(113)114/h7-26,44-45,51-54,65-71,78,92H,27-43,46-50H2,1-6H3,(H2,89,108)(H2,90,118)(H,91,94)(H,93,126)(H,95,121)(H,96,109)(H,97,110)(H,98,122)(H,99,123)(H,100,125)(H,101,124)(H,102,120)(H,103,119)(H,111,112)(H,113,114)(H,115,116)/t54-,65-,66-,67-,68?,69-,70-,71-,78-/m0/s1

Standard InChI Key:  FRGICVVWXYUDAM-OZYLGUQHSA-N

Alternative Forms

1. Parent:

   

   ALA3954412

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1775.07

Molecular Weight (Monoisotopic): 1773.8337

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References

1.  (2011)  Gastrin releasing peptide compounds, 

Source

Source(1):

• Patent Bioactivity Data