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ID: ALA4440419
Max Phase: Preclinical
Molecular Formula: C89H133N13O27S
Molecular Weight: 1849.17
Molecule Type: Unknown
Associated Items:
ID: ALA4440419
Max Phase: Preclinical
Molecular Formula: C89H133N13O27S
Molecular Weight: 1849.17
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCC[C@H](NC(=O)[C@H](Cc1ccc(CS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
Standard InChI: InChI=1S/C89H133N13O27S/c1-5-7-31-66(83(115)94-56-76(105)96-70(52-63-55-93-65-33-27-26-30-64(63)65)85(117)99-67(32-8-6-2)87(119)102(4)73(54-81(112)113)88(120)101(3)72(82(90)114)51-60-28-22-21-23-29-60)98-84(116)69(50-61-36-38-62(39-37-61)59-130(123,124)125)100-86(118)71(53-80(110)111)97-78(107)58-129-49-47-127-45-43-92-77(106)57-128-48-46-126-44-42-91-74(103)41-40-68(89(121)122)95-75(104)34-24-19-17-15-13-11-9-10-12-14-16-18-20-25-35-79(108)109/h21-23,26-30,33,36-39,55,66-73,93H,5-20,24-25,31-32,34-35,40-54,56-59H2,1-4H3,(H2,90,114)(H,91,103)(H,92,106)(H,94,115)(H,95,104)(H,96,105)(H,97,107)(H,98,116)(H,99,117)(H,100,118)(H,108,109)(H,110,111)(H,112,113)(H,121,122)(H,123,124,125)/t66-,67-,68-,69-,70-,71-,72-,73+/m0/s1
Standard InChI Key: XCLGMOBLDKFAEO-STMSITDASA-N
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 1849.17 | Molecular Weight (Monoisotopic): 1847.9155 | AlogP: | #Rotatable Bonds: |
Polar Surface Area: | Molecular Species: | HBA: | HBD: |
#RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
1. Sensfuss U, Kruse T, Skyggebjerg RB, Uldam HK, Vestergaard B, Huus K, Vinther TN, Reinau ME, Schéele S, Clausen TR.. (2019) Structure-Activity Relationships and Characterization of Highly Selective, Long-Acting, Peptide-Based Cholecystokinin 1 Receptor Agonists., 62 (3): [PMID:30624060] [10.1021/acs.jmedchem.8b01558] |
2. Yang Q, Zhou F, Tang X, Wang J, Feng H, Jiang W, Jin L, Jiang N, Yuan Y, Han J, Yan Z.. (2022) Peptide-based long-acting co-agonists of GLP-1 and cholecystokinin 1 receptors as novel anti-diabesity agents., 233 [PMID:35231829] [10.1016/j.ejmech.2022.114214] |
Source(1):