| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA575102
Max Phase: Preclinical
Molecular Formula: C20H20ClNO4
Molecular Weight: 338.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2cc(-c3ccc4c(c3)OCO4)[n+](C)c(C)c2cc1OC.[Cl-]
Standard InChI: InChI=1S/C20H20NO4.ClH/c1-12-15-10-19(23-4)18(22-3)9-14(15)7-16(21(12)2)13-5-6-17-20(8-13)25-11-24-17;/h5-10H,11H2,1-4H3;1H/q+1;/p-1
Standard InChI Key: PNQDYEVBMUVODV-UHFFFAOYSA-M
Associated Targets(Human)
Ras-related C3 botulinum toxin substrate 1 221 Activities
Cell division control protein 42 homolog 123 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 338.38 | Molecular Weight (Monoisotopic): 338.1387 | AlogP: 3.39 | #Rotatable Bonds: 3 |
| Polar Surface Area: 40.80 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -1.66 | CX LogD: -1.66 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.69 | Np Likeness Score: 0.43 |
References
| 1. Beausoleil E, Chauvignac C, Taverne T, Lacombe S, Pognante L, Leblond B, Pallares D, Oliveira CD, Bachelot F, Carton R, Peillon H, Coutadeur S, Picard V, Lambeng N, Désiré L, Schweighoffer F.. (2009) Structure-activity relationship of isoform selective inhibitors of Rac1/1b GTPase nucleotide binding., 19 (19): [PMID:19716293] [10.1016/j.bmcl.2009.08.037] |
Source
Source(1):