ID: ALA329946
Chembl Id: CHEMBL329946
PubChem CID: 9988111
Max Phase: Preclinical
Molecular Formula: C44H60N8O9
Molecular Weight: 845.01
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
Standard InChI: InChI=1S/C44H60N8O9/c1-7-24(5)37(42(58)50-35(44(60)61)19-27-22-47-32-16-12-10-14-29(27)32)52-43(59)38(25(6)8-2)51-41(57)34(20-36(53)54)49-40(56)33(17-23(3)4)48-39(55)30(45)18-26-21-46-31-15-11-9-13-28(26)31/h9-16,21-25,30,33-35,37-38,46-47H,7-8,17-20,45H2,1-6H3,(H,48,55)(H,49,56)(H,50,58)(H,51,57)(H,52,59)(H,53,54)(H,60,61)/t24-,25-,30+,33-,34-,35-,37-,38-/m0/s1
Standard InChI Key: FXVIRASODHIXPR-TXLVPCJDSA-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: Protein | 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: 845.01 | Molecular Weight (Monoisotopic): 844.4483 | AlogP: 2.88 | #Rotatable Bonds: 23 |
| Polar Surface Area: 277.70 | Molecular Species: ACID | HBA: 8 | HBD: 10 |
| #RO5 Violations: 2 | HBA (Lipinski): 17 | HBD (Lipinski): 11 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.78 | CX Basic pKa: 7.66 | CX LogP: 0.98 | CX LogD: -2.00 |
| Aromatic Rings: 4 | Heavy Atoms: 61 | QED Weighted: 0.05 | Np Likeness Score: 0.18 |
| 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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