| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2377169
Max Phase: Preclinical
Molecular Formula: C30H22N4O2S4
Molecular Weight: 598.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nn(-c2ccccc2)c(SSc2c(C(=O)c3cccs3)c(C)nn2-c2ccccc2)c1C(=O)c1cccs1
Standard InChI: InChI=1S/C30H22N4O2S4/c1-19-25(27(35)23-15-9-17-37-23)29(33(31-19)21-11-5-3-6-12-21)39-40-30-26(28(36)24-16-10-18-38-24)20(2)32-34(30)22-13-7-4-8-14-22/h3-18H,1-2H3
Standard InChI Key: DKHBJHDHZHASSS-UHFFFAOYSA-N
Associated Targets(Human)
PBMC 10003 Activities
High affinity immunoglobulin gamma Fc receptor I 24 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 598.80 | Molecular Weight (Monoisotopic): 598.0626 | AlogP: 8.06 | #Rotatable Bonds: 9 |
| Polar Surface Area: 69.78 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 1.50 | CX LogP: 7.93 | CX LogD: 7.93 |
| Aromatic Rings: 6 | Heavy Atoms: 40 | QED Weighted: 0.12 | Np Likeness Score: -0.89 |
References
| 1. Purohit MK, Scovell I, Neschadim A, Katsman Y, Branch DR, Kotra LP.. (2013) Disulfide linked pyrazole derivatives inhibit phagocytosis of opsonized blood cells., 23 (8): [PMID:23489619] [10.1016/j.bmcl.2013.02.064] |
Source
Source(1):