ID: ALA1501269
Chembl Id: CHEMBL1501269
Cas Number: 307535-50-8
PubChem CID: 5389207
Max Phase: Preclinical
Molecular Formula: C17H20ClNO3
Molecular Weight: 321.80
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(=O)oc2c(CN3CCC(C)CC3)c(O)c(Cl)cc12
Standard InChI: InChI=1S/C17H20ClNO3/c1-10-3-5-19(6-4-10)9-13-16(21)14(18)8-12-11(2)7-15(20)22-17(12)13/h7-8,10,21H,3-6,9H2,1-2H3
Standard InChI Key: RFTWGDGBJJMPDA-UHFFFAOYSA-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 |
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| Molecular Weight: 321.80 | Molecular Weight (Monoisotopic): 321.1132 | AlogP: 3.69 | #Rotatable Bonds: 2 |
| Polar Surface Area: 53.68 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.10 | CX Basic pKa: 8.64 | CX LogP: 2.14 | CX LogD: 2.14 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.86 | Np Likeness Score: -0.55 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
