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ID: ALA4524641
Max Phase: Preclinical
Molecular Formula: C15H12N2OS
Molecular Weight: 268.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC(=S)c1cccc(-c2c[nH]c3ccc(O)cc23)c1
Standard InChI: InChI=1S/C15H12N2OS/c16-15(19)10-3-1-2-9(6-10)13-8-17-14-5-4-11(18)7-12(13)14/h1-8,17-18H,(H2,16,19)
Standard InChI Key: GQEYCSZFVPAZJV-UHFFFAOYSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase ASH1L 468 Activities
MV4-11 7307 Activities
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MOLM-13 2241 Activities
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Associated Targets(non-human)
Histone-lysine N-methyltransferase ASH1L 11 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 268.34 | Molecular Weight (Monoisotopic): 268.0670 | AlogP: 3.17 | #Rotatable Bonds: 2 |
| Polar Surface Area: 62.04 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.53 | CX Basic pKa: | CX LogP: 3.16 | CX LogD: 3.15 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.63 | Np Likeness Score: -0.09 |
References
| 1. (2017) Ash1l inhibitors and methods of treatment therewith, |
Source
Source(1):