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

ID: ALA3928975

Chembl Id: CHEMBL3928975

PubChem CID: 117745222

Max Phase: Preclinical

Molecular Formula: C71H97N19O18S

Molecular Weight: 1536.74

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](CCC(N)=O)NC(=O)c1ccc(NC(=O)CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(C)C)C(N)=O

Standard InChI:  InChI=1S/C71H97N19O18S/c1-42(2)63(71(108)77-36-58(93)81-55(32-48-34-74-41-78-48)70(107)84-53(30-44-10-6-5-7-11-44)69(106)82-51(64(73)101)20-29-109-4)86-65(102)43(3)79-68(105)54(31-46-33-75-50-13-9-8-12-49(46)50)85-67(104)52(18-19-56(72)91)83-66(103)45-14-16-47(17-15-45)80-57(92)35-76-59(94)37-87-21-23-88(38-60(95)96)25-27-90(40-62(99)100)28-26-89(24-22-87)39-61(97)98/h5-17,33-34,41-43,51-55,63,75H,18-32,35-40H2,1-4H3,(H2,72,91)(H2,73,101)(H,74,78)(H,76,94)(H,77,108)(H,79,105)(H,80,92)(H,81,93)(H,82,106)(H,83,103)(H,84,107)(H,85,104)(H,86,102)(H,95,96)(H,97,98)(H,99,100)/t43-,51-,52-,53-,54-,55-,63-/m0/s1

Standard InChI Key:  BZDUDYQONYSTRB-YOXYJPSXSA-N

Alternative Forms

1. Parent:

   

   ALA3928975

   2-[4-[2-[[2-[4-[[(2S)-5-amino-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-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-y

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: 1536.74

Molecular Weight (Monoisotopic): 1535.6980

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References

1.  (2011)  Gastrin releasing peptide compounds, 

Source

Source(1):

• Patent Bioactivity Data