ID: ALA1774937
Chembl Id: CHEMBL1774937
PubChem CID: 54584881
Max Phase: Preclinical
Molecular Formula: C20H20ClNO
Molecular Weight: 325.84
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1ccc2c(c1)C1CC=CC1[C@H](c1ccccc1Cl)N2
Standard InChI: InChI=1S/C20H20ClNO/c1-2-23-13-10-11-19-17(12-13)14-7-5-8-15(14)20(22-19)16-6-3-4-9-18(16)21/h3-6,8-12,14-15,20,22H,2,7H2,1H3/t14?,15?,20-/m1/s1
Standard InChI Key: FQYIROYAGCRRBO-NODKNVJMSA-N
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| 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 |
| 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: 325.84 | Molecular Weight (Monoisotopic): 325.1233 | AlogP: 5.57 | #Rotatable Bonds: 3 |
| Polar Surface Area: 21.26 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.40 | CX LogP: 4.79 | CX LogD: 4.79 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.75 | Np Likeness Score: -0.36 |
| 1. Nuth M, Huang L, Saw YL, Schormann N, Chattopadhyay D, Ricciardi RP.. (2011) Identification of inhibitors that block vaccinia virus infection by targeting the DNA synthesis processivity factor D4., 54 (9): [PMID:21438571] [10.1021/jm101554k] |
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