ID: ALA4559320
Chembl Id: CHEMBL4559320
PubChem CID: 25258483
Max Phase: Preclinical
Molecular Formula: C21H21ClN4O3
Molecular Weight: 412.88
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C1CCc2cc(NC(=O)C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2N1
Standard InChI: InChI=1S/C21H21ClN4O3/c22-15-2-5-17(6-3-15)25-9-11-26(12-10-25)21(29)20(28)23-16-4-7-18-14(13-16)1-8-19(27)24-18/h2-7,13H,1,8-12H2,(H,23,28)(H,24,27)
Standard InChI Key: UHGBOIUPAFXTRK-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 412.88 | Molecular Weight (Monoisotopic): 412.1302 | AlogP: 2.51 | #Rotatable Bonds: 2 |
| Polar Surface Area: 81.75 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.32 | CX Basic pKa: 2.69 | CX LogP: 2.70 | CX LogD: 2.70 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.74 | Np Likeness Score: -1.83 |
| 1. Anan K, Masui M, Tazawa A, Tomida M, Haga Y, Kume M, Yamamoto S, Shinohara S, Tsuji H, Shimada S, Yagi S, Hasebe N, Kai H.. (2019) Discovery of NR2B-selective antagonists via scaffold hopping and pharmacokinetic profile optimization., 29 (9): [PMID:30833109] [10.1016/j.bmcl.2019.02.017] |
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