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ID: ALA1985419
Max Phase: Preclinical
Molecular Formula: C24H26N2O4S2
Molecular Weight: 470.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)Cc3ccccc3C2)cc1
Standard InChI: InChI=1S/C24H26N2O4S2/c1-19-7-11-23(12-8-19)31(27,28)25-15-16-26(18-22-6-4-3-5-21(22)17-25)32(29,30)24-13-9-20(2)10-14-24/h3-14H,15-18H2,1-2H3
Standard InChI Key: UOZCDCMCXKXDBE-UHFFFAOYSA-N
Associated Targets(Human)
MDA-N 28205 Activities
NCI-H23 49055 Activities
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UO-31 46270 Activities
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NCI/ADR-RES 33767 Activities
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U-251 51189 Activities
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A549 127892 Activities
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Hs-578T 29457 Activities
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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: 470.62 | Molecular Weight (Monoisotopic): 470.1334 | AlogP: 3.70 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.76 | Molecular Species: | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.38 | CX LogD: 4.38 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.58 | Np Likeness Score: -1.05 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):