ID: ALA1896995
Chembl Id: CHEMBL1896995
Cas Number: 877641-08-2
PubChem CID: 18572743
Max Phase: Preclinical
Molecular Formula: C21H23N3O5
Molecular Weight: 397.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(C)cc1NC(=O)NC1CC(=O)N(c2ccc3c(c2)OCCO3)C1
Standard InChI: InChI=1S/C21H23N3O5/c1-13-3-5-17(27-2)16(9-13)23-21(26)22-14-10-20(25)24(12-14)15-4-6-18-19(11-15)29-8-7-28-18/h3-6,9,11,14H,7-8,10,12H2,1-2H3,(H2,22,23,26)
Standard InChI Key: RMRZJAFKVAGMMT-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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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 397.43 | Molecular Weight (Monoisotopic): 397.1638 | AlogP: 2.70 | #Rotatable Bonds: 4 |
| Polar Surface Area: 89.13 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.98 | CX Basic pKa: ┄ | CX LogP: 1.87 | CX LogD: 1.87 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.83 | Np Likeness Score: -1.72 |
| 1. PubChem BioAssay data set, |
Source(1):
