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ID: ALA5090232
Max Phase: Preclinical
Molecular Formula: C22H26N4O2S2
Molecular Weight: 442.61
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1CN(S(C)(=O)=O)CCC1n1cc(-c2cccc(C(N)=S)c2)c2ccc(N)cc21
Standard InChI: InChI=1S/C22H26N4O2S2/c1-14-12-25(30(2,27)28)9-8-20(14)26-13-19(18-7-6-17(23)11-21(18)26)15-4-3-5-16(10-15)22(24)29/h3-7,10-11,13-14,20H,8-9,12,23H2,1-2H3,(H2,24,29)
Standard InChI Key: BLWXKBJNSMNURS-UHFFFAOYSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase ASH1L 468 Activities
K562 73714 Activities
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MOLM-13 2241 Activities
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KOPN-8 317 Activities
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MV4-11 7307 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: 442.61 | Molecular Weight (Monoisotopic): 442.1497 | AlogP: 3.37 | #Rotatable Bonds: 4 |
| Polar Surface Area: 94.35 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.69 | CX Basic pKa: 3.57 | CX LogP: 2.08 | CX LogD: 2.08 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.48 | Np Likeness Score: -0.88 |
References
| 1. (2020) Ash1l inhibitors and methods of treatment therewith, |
Source
Source(1):