(4S)-4-[[(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]-5-[[(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]-5-oxo-pentanoic acid

ID: ALA3944228

Chembl Id: CHEMBL3944228

PubChem CID: 134146430

Max Phase: Preclinical

Molecular Formula: C69H109N21O19S2

Molecular Weight: 1600.89

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](CCC(=O)O)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/C69H109N21O19S2/c1-36(2)24-48(66(106)83-44(59(72)99)21-23-110-9)86-67(107)50(26-41-28-73-34-77-41)81-55(95)30-76-69(109)58(37(3)4)89-60(100)38(5)79-65(105)49(25-40-27-74-43-15-11-10-14-42(40)43)87-64(104)46(17-19-53(71)93)84-63(103)47(18-20-57(97)98)85-62(102)45(16-12-13-22-70)80-54(94)29-75-61(101)52(33-111-35-78-39(6)92)88-68(108)51(32-91)82-56(96)31-90(7)8/h10-11,14-15,27-28,34,36-38,44-52,58,74,91H,12-13,16-26,29-33,35,70H2,1-9H3,(H2,71,93)(H2,72,99)(H,73,77)(H,75,101)(H,76,109)(H,78,92)(H,79,105)(H,80,94)(H,81,95)(H,82,96)(H,83,106)(H,84,103)(H,85,102)(H,86,107)(H,87,104)(H,88,108)(H,89,100)(H,97,98)/t38-,44-,45-,46-,47-,48-,49-,50-,51-,52-,58-/m0/s1

Standard InChI Key:  ITAVREAGRCNVNH-DJFOQIABSA-N

Alternative Forms

1. Parent:

   

   ALA3944228

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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: 1600.89

Molecular Weight (Monoisotopic): 1599.7650

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References

1.  (2011)  Gastrin releasing peptide compounds, 

Source

Source(1):

• Patent Bioactivity Data