ID: ALA1506851
Chembl Id: CHEMBL1506851
PubChem CID: 18527021
Max Phase: Preclinical
Molecular Formula: C28H37N3O6
Molecular Weight: 395.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN(CC)CCN(CC(=O)Nc1c(C)cc(C)cc1C)C(=O)c1ccccc1.O=C(O)/C=C/C(=O)O
Standard InChI: InChI=1S/C24H33N3O2.C4H4O4/c1-6-26(7-2)13-14-27(24(29)21-11-9-8-10-12-21)17-22(28)25-23-19(4)15-18(3)16-20(23)5;5-3(6)1-2-4(7)8/h8-12,15-16H,6-7,13-14,17H2,1-5H3,(H,25,28);1-2H,(H,5,6)(H,7,8)/b;2-1+
Standard InChI Key: VQGUGKHAHLKAIL-WLHGVMLRSA-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: 395.55 | Molecular Weight (Monoisotopic): 395.2573 | AlogP: 4.03 | #Rotatable Bonds: 9 |
| Polar Surface Area: 52.65 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.95 | CX Basic pKa: 8.71 | CX LogP: 4.46 | CX LogD: 3.12 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.70 | Np Likeness Score: -1.63 |
| 1. PubChem BioAssay data set, |
Source(1):
