ID: ALA1408395
Chembl Id: CHEMBL1408395
PubChem CID: 3557499
Max Phase: Preclinical
Molecular Formula: C17H17ClN2O2
Molecular Weight: 316.79
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc2c(c1)c(=O)c1c3n2CCN(C(=O)CCl)C3CC1
Standard InChI: InChI=1S/C17H17ClN2O2/c1-10-2-4-13-12(8-10)17(22)11-3-5-14-16(11)20(13)7-6-19(14)15(21)9-18/h2,4,8,14H,3,5-7,9H2,1H3
Standard InChI Key: OUTWDXPGWJBTIY-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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Molecular Weight: 316.79 | Molecular Weight (Monoisotopic): 316.0979 | AlogP: 2.38 | #Rotatable Bonds: 1 |
| Polar Surface Area: 42.31 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.18 | CX LogD: 2.18 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.76 | Np Likeness Score: -0.73 |
| 1. PubChem BioAssay data set, |
Source(1):
