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ID: ALA203837
Max Phase: Preclinical
Molecular Formula: C18H14N4O4S
Molecular Weight: 382.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC(=O)c1ccccc1)Nc1ccc(S(=O)(=O)c2ncccn2)cc1
Standard InChI: InChI=1S/C18H14N4O4S/c23-16(13-5-2-1-3-6-13)22-17(24)21-14-7-9-15(10-8-14)27(25,26)18-19-11-4-12-20-18/h1-12H,(H2,21,22,23,24)
Standard InChI Key: DUEHKUKXNAYSFQ-UHFFFAOYSA-N
Associated Targets(Human)
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: 382.40 | Molecular Weight (Monoisotopic): 382.0736 | AlogP: 2.27 | #Rotatable Bonds: 4 |
| Polar Surface Area: 118.12 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.28 | CX Basic pKa: | CX LogP: 2.43 | CX LogD: 2.43 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.67 | Np Likeness Score: -1.60 |
References
| 1. Hallur G, Jimeno A, Dalrymple S, Zhu T, Jung MK, Hidalgo M, Isaacs JT, Sukumar S, Hamel E, Khan SR.. (2006) Benzoylphenylurea sulfur analogues with potent antitumor activity., 49 (7): [PMID:16570932] [10.1021/jm051261s] |
