ID: ALA287980
Chembl Id: CHEMBL287980
PubChem CID: 44284491
Max Phase: Preclinical
Molecular Formula: C36H48N7NaO6
Molecular Weight: 675.83
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC(C)C[C@@H](NC(=O)N1CCCCCC1)C(=O)N(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccn1)C(=O)N(C)CC(=O)[O-].[Na+]
Standard InChI: InChI=1S/C36H49N7O6.Na/c1-24(2)19-29(40-36(49)43-17-11-5-6-12-18-43)35(48)42(4)31(20-25-22-38-28-15-8-7-14-27(25)28)33(46)39-30(21-26-13-9-10-16-37-26)34(47)41(3)23-32(44)45;/h7-10,13-16,22,24,29-31,38H,5-6,11-12,17-21,23H2,1-4H3,(H,39,46)(H,40,49)(H,44,45);/q;+1/p-1/t29-,30-,31+;/m1./s1
Standard InChI Key: XZNLQVSHGKVWOS-RJEYSMAJSA-M
| 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: 675.83 | Molecular Weight (Monoisotopic): 675.3744 | AlogP: 3.20 | #Rotatable Bonds: 14 |
| Polar Surface Area: 168.04 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.44 | CX Basic pKa: 4.56 | CX LogP: 1.25 | CX LogD: -0.96 |
| Aromatic Rings: 3 | Heavy Atoms: 49 | QED Weighted: 0.20 | Np Likeness Score: -0.58 |
| 1. Doherty AM.. (1992) Endothelin: a new challenge., 35 (9): [PMID:1315867] [10.1021/jm00087a001] |
Source(1):
