2-[4-[2-[[(1S)-2-[[(1S)-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-(1-naphthylmethyl)-2-oxo-ethyl]amino]-1-(cyclohexylmethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

ID: ALA3982672

Chembl Id: CHEMBL3982672

PubChem CID: 134157640

Max Phase: Preclinical

Molecular Formula: C81H117N19O18S

Molecular Weight: 1677.01

Molecule Type: Protein

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@H](Cc1cccc2ccccc12)NC(=O)[C@H](CC1CCCCC1)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/C81H117N19O18S/c1-48(2)35-61(77(114)91-59(73(83)110)25-34-119-6)93-80(117)65(39-55-41-84-47-87-55)89-67(102)42-86-81(118)72(49(3)4)96-74(111)50(5)88-76(113)64(38-54-40-85-58-22-13-12-21-57(54)58)94-75(112)60(23-24-66(82)101)92-79(116)63(37-53-19-14-18-52-17-10-11-20-56(52)53)95-78(115)62(36-51-15-8-7-9-16-51)90-68(103)43-97-26-28-98(44-69(104)105)30-32-100(46-71(108)109)33-31-99(29-27-97)45-70(106)107/h10-14,17-22,40-41,47-51,59-65,72,85H,7-9,15-16,23-39,42-46H2,1-6H3,(H2,82,101)(H2,83,110)(H,84,87)(H,86,118)(H,88,113)(H,89,102)(H,90,103)(H,91,114)(H,92,116)(H,93,117)(H,94,112)(H,95,115)(H,96,111)(H,104,105)(H,106,107)(H,108,109)/t50-,59-,60-,61-,62-,63-,64-,65-,72-/m0/s1

Standard InChI Key:  PTOWMYSEGATBAG-NNRBTSICSA-N

Alternative Forms

1. Parent:

   

   ALA3982672

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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: 1677.01

Molecular Weight (Monoisotopic): 1675.8545

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References

1.  (2011)  Gastrin releasing peptide compounds, 

Source

Source(1):

• Patent Bioactivity Data