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ID: ALA4443375
Max Phase: Preclinical
Molecular Formula: C13H22N2O
Molecular Weight: 222.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCC(c1ccc(OC)cc1)N(C)CCN
Standard InChI: InChI=1S/C13H22N2O/c1-4-13(15(2)10-9-14)11-5-7-12(16-3)8-6-11/h5-8,13H,4,9-10,14H2,1-3H3
Standard InChI Key: DKBHIZRQCLZEIU-UHFFFAOYSA-N
Associated Targets(Human)
CARM1 Tchem Histone-arginine methyltransferase CARM1 (564 Activities)
PRMT6 Tchem Protein arginine N-methyltransferase 6 (321 Activities)
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PRMT8 Tchem Protein arginine N-methyltransferase 8 (122 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: 222.33 | Molecular Weight (Monoisotopic): 222.1732 | AlogP: 2.04 | #Rotatable Bonds: 6 |
| Polar Surface Area: 38.49 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.47 | CX LogP: 1.90 | CX LogD: -0.20 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.80 | Np Likeness Score: -0.47 |
References
| 1. Ferreira de Freitas R, Eram MS, Smil D, Szewczyk MM, Kennedy S, Brown PJ, Santhakumar V, Barsyte-Lovejoy D, Arrowsmith CH, Vedadi M, Schapira M.. (2016) Discovery of a Potent and Selective Coactivator Associated Arginine Methyltransferase 1 (CARM1) Inhibitor by Virtual Screening., 59 (14): [PMID:27390919] [10.1021/acs.jmedchem.6b00668] |
Source
Source(1):