ID: ALA3218627
Chembl Id: CHEMBL3218627
PubChem CID: 4893774
Max Phase: Preclinical
Molecular Formula: C24H28N4O4S
Molecular Weight: 468.58
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC(C)C4)cc3)[nH]n2)c(O)c1C
Standard InChI: InChI=1S/C24H28N4O4S/c1-15-5-4-12-28(14-15)33(31,32)19-9-7-18(8-10-19)25-24(30)22-13-21(26-27-22)20-11-6-16(2)17(3)23(20)29/h6-11,13,15,29H,4-5,12,14H2,1-3H3,(H,25,30)(H,26,27)
Standard InChI Key: QLXWLYOBRNPVNZ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 468.58 | Molecular Weight (Monoisotopic): 468.1831 | AlogP: 4.07 | #Rotatable Bonds: 5 |
| Polar Surface Area: 115.39 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.82 | CX Basic pKa: 1.17 | CX LogP: 4.31 | CX LogD: 4.30 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.52 | Np Likeness Score: -1.73 |
| 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] |
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