ID: ALA262166
Chembl Id: CHEMBL262166
PubChem CID: 44320706
Max Phase: Preclinical
Molecular Formula: C43H57N7O12
Molecular Weight: 863.97
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](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
Standard InChI: InChI=1S/C43H57N7O12/c1-6-24(4)37(42(60)46-30(16-17-35(52)53)38(56)49-34(43(61)62)20-27-22-44-29-15-11-10-14-28(27)29)50-41(59)33(21-36(54)55)48-39(57)31(18-23(2)3)47-40(58)32(45-25(5)51)19-26-12-8-7-9-13-26/h7-15,22-24,30-34,37,44H,6,16-21H2,1-5H3,(H,45,51)(H,46,60)(H,47,58)(H,48,57)(H,49,56)(H,50,59)(H,52,53)(H,54,55)(H,61,62)/t24-,30-,31-,32+,33-,34-,37-/m0/s1
Standard InChI Key: POTOCBRVVBLKOB-BZFYIXCDSA-N
| 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: 863.97 | Molecular Weight (Monoisotopic): 863.4065 | AlogP: 1.40 | #Rotatable Bonds: 25 |
| Polar Surface Area: 302.29 | Molecular Species: ACID | HBA: 9 | HBD: 10 |
| #RO5 Violations: 2 | HBA (Lipinski): 19 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.48 | CX Basic pKa: ┄ | CX LogP: 1.56 | CX LogD: -7.81 |
| Aromatic Rings: 3 | Heavy Atoms: 62 | QED Weighted: 0.06 | Np Likeness Score: 0.14 |
| 1. Doherty AM, Cody WL, DePue PL, He JX, Waite LA, Leonard DM, Leitz NL, Dudley DT, Rapundalo ST, Hingorani GP.. (1993) Structure-activity relationships of C-terminal endothelin hexapeptide antagonists., 36 (18): [PMID:8410970] [10.1021/jm00070a001] |
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