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

ID: ALA3932563

Chembl Id: CHEMBL3932563

PubChem CID: 134137917

Max Phase: Preclinical

Molecular Formula: C63H98N18O17S

Molecular Weight: 1411.65

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

Standard InChI:  InChI=1S/C63H98N18O17S/c1-37(2)26-46(61(96)74-44(57(65)92)15-25-99-6)75-62(97)48(28-41-30-66-36-70-41)73-51(84)31-69-63(98)56(38(3)4)77-58(93)39(5)71-60(95)47(27-40-29-68-43-11-8-7-10-42(40)43)76-59(94)45(13-14-49(64)82)72-50(83)12-9-16-67-52(85)32-78-17-19-79(33-53(86)87)21-23-81(35-55(90)91)24-22-80(20-18-78)34-54(88)89/h7-8,10-11,29-30,36-39,44-48,56,68H,9,12-28,31-35H2,1-6H3,(H2,64,82)(H2,65,92)(H,66,70)(H,67,85)(H,69,98)(H,71,95)(H,72,83)(H,73,84)(H,74,96)(H,75,97)(H,76,94)(H,77,93)(H,86,87)(H,88,89)(H,90,91)/t39-,44-,45-,46-,47-,48-,56-/m0/s1

Standard InChI Key:  MTEVDMABUUVBOX-QQAYPLQKSA-N

Alternative Forms

1. Parent:

   

   ALA3932563

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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: 1411.65

Molecular Weight (Monoisotopic): 1410.7078

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References

1.  (2011)  Gastrin releasing peptide compounds, 

Source

Source(1):

• Patent Bioactivity Data