(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]-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]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: ALA3907272

Chembl Id: CHEMBL3907272

PubChem CID: 134133036

Max Phase: Preclinical

Molecular Formula: C67H107N23O18S2

Molecular Weight: 1586.87

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](CCCNC(=N)N)NC(=O)[C@H](CO)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/C67H107N23O18S2/c1-34(2)21-45(62(104)83-42(56(69)98)18-20-109-9)86-63(105)47(23-39-25-72-32-77-39)80-52(95)27-76-66(108)55(35(3)4)89-57(99)36(5)79-61(103)46(22-38-24-74-41-14-11-10-13-40(38)41)87-60(102)44(16-17-51(68)94)85-59(101)43(15-12-19-73-67(70)71)84-64(106)48(29-91)81-53(96)26-75-58(100)50(31-110-33-78-37(6)93)88-65(107)49(30-92)82-54(97)28-90(7)8/h10-11,13-14,24-25,32,34-36,42-50,55,74,91-92H,12,15-23,26-31,33H2,1-9H3,(H2,68,94)(H2,69,98)(H,72,77)(H,75,100)(H,76,108)(H,78,93)(H,79,103)(H,80,95)(H,81,96)(H,82,97)(H,83,104)(H,84,106)(H,85,101)(H,86,105)(H,87,102)(H,88,107)(H,89,99)(H4,70,71,73)/t36-,42-,43-,44-,45-,46-,47-,48-,49-,50-,55-/m0/s1

Standard InChI Key:  WTPBONCRPLPPQU-YFPYXOLZSA-N

Alternative Forms

1. Parent:

   

   ALA3907272

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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: 1586.87

Molecular Weight (Monoisotopic): 1585.7606

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References

1.  (2011)  Gastrin releasing peptide compounds, 

Source

Source(1):

• Patent Bioactivity Data