ID: ALA3775136
Chembl Id: CHEMBL3775136
PubChem CID: 127032959
Max Phase: Preclinical
Molecular Formula: C14H21NOS
Molecular Weight: 251.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCC(=O)Nc1ccccc1S
Standard InChI: InChI=1S/C14H21NOS/c1-2-3-4-5-6-11-14(16)15-12-9-7-8-10-13(12)17/h7-10,17H,2-6,11H2,1H3,(H,15,16)
Standard InChI Key: YTBMKTFORKIZLN-UHFFFAOYSA-N
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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: 251.40 | Molecular Weight (Monoisotopic): 251.1344 | AlogP: 4.27 | #Rotatable Bonds: 7 |
| Polar Surface Area: 29.10 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.29 | CX Basic pKa: ┄ | CX LogP: 4.23 | CX LogD: 3.26 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.55 | Np Likeness Score: -0.85 |
| 1. Uesato S, Matsuura Y, Matsue S, Sumiyoshi T, Hirata Y, Takemoto S, Kawaratani Y, Yamai Y, Ishida K, Sasaki T, Enari M.. (2016) Discovery of new low-molecular-weight p53-Mdmx disruptors and their anti-cancer activities., 24 (8): [PMID:27010502] [10.1016/j.bmc.2016.03.021] |
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