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ID: ALA5273787
Max Phase: Preclinical
Molecular Formula: C21H26N2O2S
Molecular Weight: 370.52
Associated Items:
Representations
Canonical SMILES: O=c1cccc2n1C[C@@H]1C[C@H]2CN(CC(O)CSCc2ccccc2)C1
Standard InChI: InChI=1S/C21H26N2O2S/c24-19(15-26-14-16-5-2-1-3-6-16)13-22-10-17-9-18(12-22)20-7-4-8-21(25)23(20)11-17/h1-8,17-19,24H,9-15H2/t17-,18+,19?/m1/s1
Standard InChI Key: NAQAQSQPMQDCCJ-YTYFACEESA-N
Associated Targets(Human)
MV4-11 (7307 Activities)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
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MOLM-13 (2241 Activities)
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Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 370.52 | Molecular Weight (Monoisotopic): 370.1715 | AlogP: 2.56 | #Rotatable Bonds: 6 |
| Polar Surface Area: 45.47 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.75 | CX LogP: 1.89 | CX LogD: 0.52 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.85 | Np Likeness Score: -0.79 |
References
| 1. Lei H, Zhang SQ, Fan S, Bai HR, Zhao HY, Mao S, Xin M.. (2021) Recent Progress of Small Molecule Menin-MLL Interaction Inhibitors as Therapeutic Agents for Acute Leukemia., 64 (21.0): [PMID:34726905] [10.1021/acs.jmedchem.1c00872] |
Source
Source(1):