(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]acetyl]amino]-6-amino-hexanoyl]amino]-3-hydroxy-propanoyl]amino]-N-[(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]pentanediamide

ID: ALA3946856

Chembl Id: CHEMBL3946856

PubChem CID: 134147351

Max Phase: Preclinical

Molecular Formula: C67H107N21O18S2

Molecular Weight: 1558.86

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@H](CO)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CSCNC(C)=O)NC(=O)[C@H](CO)NC(=O)CN(C)C)C(C)C)C(N)=O

Standard InChI:  InChI=1S/C67H107N21O18S2/c1-35(2)22-46(63(102)81-43(57(70)96)19-21-107-9)83-64(103)48(24-40-26-71-33-75-40)79-54(94)28-74-67(106)56(36(3)4)87-58(97)37(5)77-62(101)47(23-39-25-72-42-15-11-10-14-41(39)42)84-61(100)45(17-18-52(69)92)82-66(105)50(31-90)85-60(99)44(16-12-13-20-68)78-53(93)27-73-59(98)51(32-108-34-76-38(6)91)86-65(104)49(30-89)80-55(95)29-88(7)8/h10-11,14-15,25-26,33,35-37,43-51,56,72,89-90H,12-13,16-24,27-32,34,68H2,1-9H3,(H2,69,92)(H2,70,96)(H,71,75)(H,73,98)(H,74,106)(H,76,91)(H,77,101)(H,78,93)(H,79,94)(H,80,95)(H,81,102)(H,82,105)(H,83,103)(H,84,100)(H,85,99)(H,86,104)(H,87,97)/t37-,43-,44-,45-,46-,47-,48-,49-,50-,51-,56-/m0/s1

Standard InChI Key:  GIOLUCILWIPCPQ-KTSADDIUSA-N

Alternative Forms

1. Parent:

   

   ALA3946856

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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: 1558.86

Molecular Weight (Monoisotopic): 1557.7544

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References

1.  (2011)  Gastrin releasing peptide compounds, 

Source

Source(1):

• Patent Bioactivity Data