ID: ALA1978733
Chembl Id: CHEMBL1978733
PubChem CID: 9594976
Max Phase: Preclinical
Molecular Formula: C20H21N3O3
Molecular Weight: 351.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(/C=N/Nc2cc(C)nc3ccc(OC)cc23)c(OC)c1
Standard InChI: InChI=1S/C20H21N3O3/c1-13-9-19(17-10-15(24-2)7-8-18(17)22-13)23-21-12-14-5-6-16(25-3)11-20(14)26-4/h5-12H,1-4H3,(H,22,23)/b21-12+
Standard InChI Key: LEHNGCPHFSETMC-CIAFOILYSA-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: 351.41 | Molecular Weight (Monoisotopic): 351.1583 | AlogP: 4.02 | #Rotatable Bonds: 6 |
| Polar Surface Area: 64.97 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.42 | CX LogP: 3.62 | CX LogD: 3.31 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.54 | Np Likeness Score: -1.11 |
| 1. PubChem BioAssay data set, |
Source(1):
