ID: ALA317341
Chembl Id: CHEMBL317341
PubChem CID: 10819641
Max Phase: Preclinical
Molecular Formula: C48H69N11O8
Molecular Weight: 928.15
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
Standard InChI: InChI=1S/C48H69N11O8/c1-8-27(5)40(45(64)57-39(47(66)67)23-31-25-53-35-18-13-11-16-33(31)35)59-46(65)41(28(6)9-2)58-42(61)36(19-14-20-51-48(49)50)55-43(62)37(21-26(3)4)56-44(63)38(54-29(7)60)22-30-24-52-34-17-12-10-15-32(30)34/h10-13,15-18,24-28,36-41,52-53H,8-9,14,19-23H2,1-7H3,(H,54,60)(H,55,62)(H,56,63)(H,57,64)(H,58,61)(H,59,65)(H,66,67)(H4,49,50,51)/t27-,28-,36-,37-,38+,39-,40-,41-/m0/s1
Standard InChI Key: VDVBIWAOTHDDFP-ZJDFYXDPSA-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: 928.15 | Molecular Weight (Monoisotopic): 927.5331 | AlogP: 2.64 | #Rotatable Bonds: 26 |
| Polar Surface Area: 307.88 | Molecular Species: ZWITTERION | HBA: 8 | HBD: 11 |
| #RO5 Violations: 2 | HBA (Lipinski): 19 | HBD (Lipinski): 13 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.97 | CX Basic pKa: 10.78 | CX LogP: 1.38 | CX LogD: 1.38 |
| Aromatic Rings: 4 | Heavy Atoms: 67 | QED Weighted: 0.02 | Np Likeness Score: 0.22 |
| 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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