ID: ALA1897077
Chembl Id: CHEMBL1897077
PubChem CID: 5925221
Max Phase: Preclinical
Molecular Formula: C21H22N2O2
Molecular Weight: 334.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(N(C)C)c(OC)cc1/C=C/c1ccnc2ccccc12
Standard InChI: InChI=1S/C21H22N2O2/c1-23(2)19-14-20(24-3)16(13-21(19)25-4)10-9-15-11-12-22-18-8-6-5-7-17(15)18/h5-14H,1-4H3/b10-9+
Standard InChI Key: WNRMQAWGIWTTME-MDZDMXLPSA-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: 334.42 | Molecular Weight (Monoisotopic): 334.1681 | AlogP: 4.49 | #Rotatable Bonds: 5 |
| Polar Surface Area: 34.59 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.76 | CX LogP: 4.26 | CX LogD: 4.26 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.69 | Np Likeness Score: -0.48 |
| 1. PubChem BioAssay data set, |
Source(1):
