| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2377170
Max Phase: Preclinical
Molecular Formula: C30H32N6O4S2
Molecular Weight: 604.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nn(-c2ccccc2)c(SSc2c(C(=O)N3CCOCC3)c(C)nn2-c2ccccc2)c1C(=O)N1CCOCC1
Standard InChI: InChI=1S/C30H32N6O4S2/c1-21-25(27(37)33-13-17-39-18-14-33)29(35(31-21)23-9-5-3-6-10-23)41-42-30-26(28(38)34-15-19-40-20-16-34)22(2)32-36(30)24-11-7-4-8-12-24/h3-12H,13-20H2,1-2H3
Standard InChI Key: DVMSUVQPVLGFMU-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: 604.76 | Molecular Weight (Monoisotopic): 604.1926 | AlogP: 4.42 | #Rotatable Bonds: 7 |
| Polar Surface Area: 94.72 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.43 | CX LogP: 3.35 | CX LogD: 3.35 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.29 | Np Likeness Score: -0.92 |
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):