ID: ALA327529
Chembl Id: CHEMBL327529
PubChem CID: 44327851
Max Phase: Preclinical
Molecular Formula: C45H60N8O8S
Molecular Weight: 873.09
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@@H](C)CC)NC1=O
Standard InChI: InChI=1S/C45H60N8O8S/c1-7-25(5)38-44(59)53-39(26(6)8-2)43(58)50-35(19-28-21-47-32-16-12-10-14-30(28)32)42(57)49-34(18-27-20-46-31-15-11-9-13-29(27)31)41(56)48-33(17-24(3)4)40(55)51-36(45(60)61)22-62-23-37(54)52-38/h9-16,20-21,24-26,33-36,38-39,46-47H,7-8,17-19,22-23H2,1-6H3,(H,48,56)(H,49,57)(H,50,58)(H,51,55)(H,52,54)(H,53,59)(H,60,61)/t25-,26-,33-,34+,35+,36-,38-,39+/m0/s1
Standard InChI Key: ZRUWIHBPYXPATI-GZLBNYSRSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 873.09 | Molecular Weight (Monoisotopic): 872.4255 | AlogP: 3.31 | #Rotatable Bonds: 11 |
| Polar Surface Area: 243.48 | Molecular Species: ACID | HBA: 8 | HBD: 9 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.61 | CX Basic pKa: ┄ | CX LogP: 3.81 | CX LogD: 0.47 |
| Aromatic Rings: 4 | Heavy Atoms: 62 | QED Weighted: 0.11 | Np Likeness Score: 0.68 |
| 1. Yahalom D, Rahimipour S, Koch Y, Ben-Aroya N, Fridkin M.. (2000) Structure-activity studies of reduced-size gonadotropin-releasing hormone agonists derived from the sequence of an endothelin antagonist., 43 (15): [PMID:10956190] [10.1021/jm990432o] |
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