| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3218628
Max Phase: Preclinical
Molecular Formula: C23H26N4O4S
Molecular Weight: 454.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)[nH]n2)c(O)c1C
Standard InChI: InChI=1S/C23H26N4O4S/c1-15-6-11-19(22(28)16(15)2)20-14-21(26-25-20)23(29)24-17-7-9-18(10-8-17)32(30,31)27-12-4-3-5-13-27/h6-11,14,28H,3-5,12-13H2,1-2H3,(H,24,29)(H,25,26)
Standard InChI Key: RFJCVIPSRYHEPH-UHFFFAOYSA-N
Associated Targets(Human)
Ras-related C3 botulinum toxin substrate 1 221 Activities
Transforming protein RhoA 190 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 |
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Properties
| Molecular Weight: 454.55 | Molecular Weight (Monoisotopic): 454.1675 | AlogP: 3.83 | #Rotatable Bonds: 5 |
| Polar Surface Area: 115.39 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.82 | CX Basic pKa: 1.17 | CX LogP: 3.95 | CX LogD: 3.93 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.54 | Np Likeness Score: -1.78 |
References
| 1. Ferri N, Bernini SK, Corsini A, Clerici F, Erba E, Stragliotto S, Contini A. (2013) 3-Aryl-N-aminoylsulfonylphenyl-1H-pyrazole-5-carboxamides: a new class of selective Rac inhibitors, 4 (3): [10.1039/C2MD20328F] |
Source
Source(1):