2-[4-[2-[[8-[[(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]-8-oxo-octyl]amino]-2-oxo-ethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

ID: ALA3979188

Chembl Id: CHEMBL3979188

PubChem CID: 10124999

Max Phase: Preclinical

Molecular Formula: C67H106N18O17S

Molecular Weight: 1467.76

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)CCCCCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(C)C)C(N)=O

Standard InChI:  InChI=1S/C67H106N18O17S/c1-41(2)30-50(65(100)78-48(61(69)96)19-29-103-6)79-66(101)52(32-45-34-70-40-74-45)77-55(88)35-73-67(102)60(42(3)4)81-62(97)43(5)75-64(99)51(31-44-33-72-47-15-12-11-14-46(44)47)80-63(98)49(17-18-53(68)86)76-54(87)16-10-8-7-9-13-20-71-56(89)36-82-21-23-83(37-57(90)91)25-27-85(39-59(94)95)28-26-84(24-22-82)38-58(92)93/h11-12,14-15,33-34,40-43,48-52,60,72H,7-10,13,16-32,35-39H2,1-6H3,(H2,68,86)(H2,69,96)(H,70,74)(H,71,89)(H,73,102)(H,75,99)(H,76,87)(H,77,88)(H,78,100)(H,79,101)(H,80,98)(H,81,97)(H,90,91)(H,92,93)(H,94,95)/t43-,48-,49-,50-,51-,52-,60-/m0/s1

Standard InChI Key:  OAORHFWEWUNCRA-DNCOJZTMSA-N

Alternative Forms

1. Parent:

   

   ALA3979188

   2-[4-[2-[[8-[[(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]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]a

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: 1467.76

Molecular Weight (Monoisotopic): 1466.7704

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References

1.  (2011)  Gastrin releasing peptide compounds, 

Source

Source(1):

• Patent Bioactivity Data