ID: ALA323228
Chembl Id: CHEMBL323228
PubChem CID: 44337570
Max Phase: Preclinical
Molecular Formula: C20H26N4O5
Molecular Weight: 402.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)[C@H](NC(=O)[C@H](Cc1cnc2ccccc2c1)[C@H](O)C(=O)NO)C(N)=O
Standard InChI: InChI=1S/C20H26N4O5/c1-20(2,3)16(17(21)26)23-18(27)13(15(25)19(28)24-29)9-11-8-12-6-4-5-7-14(12)22-10-11/h4-8,10,13,15-16,25,29H,9H2,1-3H3,(H2,21,26)(H,23,27)(H,24,28)/t13-,15+,16-/m1/s1
Standard InChI Key: IJCQDLHWIZVIEL-VNQPRFMTSA-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: 402.45 | Molecular Weight (Monoisotopic): 402.1903 | AlogP: 0.28 | #Rotatable Bonds: 7 |
| Polar Surface Area: 154.64 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.61 | CX Basic pKa: 4.30 | CX LogP: 0.28 | CX LogD: 0.25 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.33 | Np Likeness Score: 0.06 |
| 1. Bailey S, Bolognese B, Faller A, Louis-Flamberg P, MacPherson DT, Mayer RJ, Marshall LA, Milner PH, Mistry J, Smith DG, Ward JG.. (1999) Selective inhibition of low affinity IgE receptor (CD23) processing: P1' bicyclomethyl substituents., 9 (21): [PMID:10560745] [10.1016/s0960-894x(99)00552-1] |
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