| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4785454
Max Phase: Preclinical
Molecular Formula: C28H25N5O8S2
Molecular Weight: 623.67
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)C(=O)c1c(Cc2cccc(/N=N/c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4c3O)c2)nn2ccccc12
Standard InChI: InChI=1S/C28H25N5O8S2/c1-15(2)27(34)25-20(32-33-11-4-3-8-21(25)33)13-16-6-5-7-17(12-16)30-31-19-10-9-18-22(42(36,37)38)14-23(43(39,40)41)26(29)24(18)28(19)35/h3-12,14-15,35H,13,29H2,1-2H3,(H,36,37,38)(H,39,40,41)/b31-30+
Standard InChI Key: DDUSPQQMFMSMNK-NVQSTNCTSA-N
Associated Targets(Human)
Macrophage migration inhibitory factor 979 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
Properties
| Molecular Weight: 623.67 | Molecular Weight (Monoisotopic): 623.1145 | AlogP: 5.11 | #Rotatable Bonds: 8 |
| Polar Surface Area: 214.08 | Molecular Species: ACID | HBA: 11 | HBD: 4 |
| #RO5 Violations: 3 | HBA (Lipinski): 13 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: -4.00 | CX Basic pKa: 1.64 | CX LogP: 1.66 | CX LogD: 0.14 |
| Aromatic Rings: 5 | Heavy Atoms: 43 | QED Weighted: 0.08 | Np Likeness Score: -0.52 |
References
| 1. Cirillo PF,Asojo OA,Khire U,Lee Y,Mootien S,Hegan P,Sutherland AG,Peterson-Roth E,Ledizet M,Koski RA,Anthony KG. (2020) Inhibition of Macrophage Migration Inhibitory Factor by a Chimera of Two Allosteric Binders., 11 (10.0): [PMID:33062162] [10.1021/acsmedchemlett.9b00351] |
Source
Source(1):