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ID: ALA4095401
Max Phase: Preclinical
Molecular Formula: C15H22N6O3
Molecular Weight: 334.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC2CC2)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C15H22N6O3/c16-8(3-7-1-2-7)4-9-11(22)12(23)15(24-9)21-6-20-10-13(17)18-5-19-14(10)21/h5-9,11-12,15,22-23H,1-4,16H2,(H2,17,18,19)/t8-,9+,11+,12+,15+/m0/s1
Standard InChI Key: TXEVEOUTGGOOQY-OPYVMVOTSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase, H3 lysine-9 specific 5 407 Activities
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Protein-arginine N-methyltransferase 1 867 Activities
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HL-60 67320 Activities
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MDA-MB-231 73002 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: 334.38 | Molecular Weight (Monoisotopic): 334.1753 | AlogP: -0.45 | #Rotatable Bonds: 5 |
| Polar Surface Area: 145.33 | Molecular Species: BASE | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.48 | CX Basic pKa: 10.07 | CX LogP: -0.93 | CX LogD: -3.44 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.57 | Np Likeness Score: 1.07 |
References
| 1. Liu Q, Cai X, Yang D, Chen Y, Wang Y, Shao L, Wang MW.. (2017) Cycloalkane analogues of sinefungin as EHMT1/2 inhibitors., 25 (17): [PMID:28739157] [10.1016/j.bmc.2017.06.032] |
Source
Source(1):