N-[[3beta,5beta,12alpha)-3-[[[4,7,10-Tris[carboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl]acetyl]amino]-glycyl-4-aminobenzoyl-L-glutaminyl-L-tryptophyl-L-alanyl-glycyl-L-histidyl-L-phenylalanyl-L-leucinamide

ID: ALA3935631

Chembl Id: CHEMBL3935631

PubChem CID: 134149553

Max Phase: Preclinical

Molecular Formula: C73H101N19O18

Molecular Weight: 1532.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CCNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)c1ccc(NC(=O)CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(C)C)C(N)=O

Standard InChI:  InChI=1S/C73H101N19O18/c1-43(2)31-54(66(75)103)85-71(108)55(32-46-11-7-6-8-12-46)86-72(109)57(34-50-36-76-42-80-50)83-59(94)21-22-77-73(110)65(44(3)4)88-67(104)45(5)81-70(107)56(33-48-35-78-52-14-10-9-13-51(48)52)87-69(106)53(19-20-58(74)93)84-68(105)47-15-17-49(18-16-47)82-60(95)37-79-61(96)38-89-23-25-90(39-62(97)98)27-29-92(41-64(101)102)30-28-91(26-24-89)40-63(99)100/h6-18,35-36,42-45,53-57,65,78H,19-34,37-41H2,1-5H3,(H2,74,93)(H2,75,103)(H,76,80)(H,77,110)(H,79,96)(H,81,107)(H,82,95)(H,83,94)(H,84,105)(H,85,108)(H,86,109)(H,87,106)(H,88,104)(H,97,98)(H,99,100)(H,101,102)/t45-,53-,54+,55+,56-,57+,65-/m0/s1

Standard InChI Key:  MSXCWQCTBFYGOJ-QGOPSHFCSA-N

Alternative Forms

1. Parent:

   

   ALA3935631

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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: 1532.73

Molecular Weight (Monoisotopic): 1531.7572

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References

1.  (2011)  Gastrin releasing peptide compounds, 

Source

Source(1):

• Patent Bioactivity Data