N-[[3beta,5beta,12alpha)-3-[[[4,7,10-Tris[carboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl]acetyl]amino]-glycyl-4-aminobenzoyl-L-leucyl-L-tryptophyl-L-alanyl-L-valyl-glycyl-L-serinyl-L-phenylalanyl-L-methioninamide

ID: ALA3890803

Chembl Id: CHEMBL3890803

PubChem CID: 117745230

Max Phase: Preclinical

Molecular Formula: C71H98N18O18S

Molecular Weight: 1523.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(NC(=O)CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(C)O)C(N)=O

Standard InChI:  InChI=1S/C71H98N18O18S/c1-42(2)29-53(82-66(102)46-15-17-48(18-16-46)79-57(91)35-75-59(93)37-86-20-22-87(38-60(94)95)24-26-89(40-62(98)99)27-25-88(23-21-86)39-61(96)97)68(104)84-55(31-47-33-74-51-14-10-9-13-50(47)51)67(103)78-43(3)65(101)85-63(44(4)90)71(107)76-36-58(92)80-56(32-49-34-73-41-77-49)70(106)83-54(30-45-11-7-6-8-12-45)69(105)81-52(64(72)100)19-28-108-5/h6-18,33-34,41-44,52-56,63,74,90H,19-32,35-40H2,1-5H3,(H2,72,100)(H,73,77)(H,75,93)(H,76,107)(H,78,103)(H,79,91)(H,80,92)(H,81,105)(H,82,102)(H,83,106)(H,84,104)(H,85,101)(H,94,95)(H,96,97)(H,98,99)/t43-,44?,52-,53-,54-,55-,56-,63-/m0/s1

Standard InChI Key:  GKEYFSAGBVJVAX-OUQQEOSESA-N

Alternative Forms

1. Parent:

   

   ALA3890803

   2-[4-[2-[[2-[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino

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: 1523.74

Molecular Weight (Monoisotopic): 1522.7027

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References

1.  (2011)  Gastrin releasing peptide compounds, 

Source

Source(1):

• Patent Bioactivity Data