ID: ALA319537
Chembl Id: CHEMBL319537
PubChem CID: 44327660
Max Phase: Preclinical
Molecular Formula: C48H63N7O9
Molecular Weight: 882.07
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)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
Standard InChI: InChI=1S/C48H63N7O9/c1-7-28(5)41(46(61)53-37(48(63)64)24-32-26-50-34-22-16-15-21-33(32)34)55-47(62)42(29(6)8-2)54-44(59)36(25-38(56)57)51-43(58)35(23-27(3)4)52-45(60)40(49)39(30-17-11-9-12-18-30)31-19-13-10-14-20-31/h9-22,26-29,35-37,39-42,50H,7-8,23-25,49H2,1-6H3,(H,51,58)(H,52,60)(H,53,61)(H,54,59)(H,55,62)(H,56,57)(H,63,64)/t28-,29-,35-,36-,37-,40-,41-,42-/m0/s1
Standard InChI Key: UFEOKDZSHDFLTG-SVTGUICBSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 882.07 | Molecular Weight (Monoisotopic): 881.4687 | AlogP: 3.99 | #Rotatable Bonds: 24 |
| Polar Surface Area: 261.91 | Molecular Species: ACID | HBA: 8 | HBD: 9 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.78 | CX Basic pKa: 7.67 | CX LogP: 2.38 | CX LogD: -0.59 |
| Aromatic Rings: 4 | Heavy Atoms: 64 | QED Weighted: 0.05 | Np Likeness Score: 0.13 |
| 1. Cody WL, He JX, DePue PL, Waite LA, Leonard DM, Sefler AM, Kaltenbronn JS, Haleen SJ, Walker DM, Flynn MA.. (1995) Structure-activity relationships of the potent combined endothelin-A/endothelin-B receptor antagonist Ac-DDip16-Leu-Asp-Ile-Ile-Trp21: development of endothelin-B receptor selective antagonists., 38 (15): [PMID:7636842] [10.1021/jm00015a003] |
Source(1):
