SID144211592
ID: ALA4299180
Chembl Id: CHEMBL4299180
Cas Number: 28631-66-5
PubChem CID: 60196416
Max Phase: Preclinical
Molecular Formula: C32H25N3Na2O9S3
Molecular Weight: 693.78
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1cc(C(=C2C=CC(=Nc3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)O)C=C2)c2ccc(Nc3ccc(S(=O)(=O)[O-])cc3)cc2)ccc1N.[Na+].[Na+]
Standard InChI: InChI=1S/C32H27N3O9S3.2Na/c1-20-18-23(6-16-29(20)33)32(21-2-7-24(8-3-21)34-25-11-13-27(14-12-25)45(36,37)38)22-4-9-26(10-5-22)35-30-17-15-28(46(39,40)41)19-31(30)47(42,43)44;;/h2-19,34H,33H2,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/b32-22-,35-26?;;
Standard InChI Key: IZBDXCRWFBOARU-QZBGNYAGSA-L
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 693.78 | Molecular Weight (Monoisotopic): 693.0909 | AlogP: 5.76 | #Rotatable Bonds: 8 |
| Polar Surface Area: 213.52 | Molecular Species: ACID | HBA: 9 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 4 |
| CX Acidic pKa: -3.44 | CX Basic pKa: 7.14 | CX LogP: 3.53 | CX LogD: 0.24 |
| Aromatic Rings: 4 | Heavy Atoms: 47 | QED Weighted: 0.11 | Np Likeness Score: -0.61 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):