ID: ALA1503685
Chembl Id: CHEMBL1503685
PubChem CID: 16192173
Max Phase: Preclinical
Molecular Formula: C23H29N3O3S
Molecular Weight: 427.57
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)c1ccc(C(=O)N2CCCC(CCC(=O)N(C)CCc3ccccn3)C2)s1
Standard InChI: InChI=1S/C23H29N3O3S/c1-17(27)20-9-10-21(30-20)23(29)26-14-5-6-18(16-26)8-11-22(28)25(2)15-12-19-7-3-4-13-24-19/h3-4,7,9-10,13,18H,5-6,8,11-12,14-16H2,1-2H3
Standard InChI Key: NSXPRKKOEZIHIF-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: 427.57 | Molecular Weight (Monoisotopic): 427.1930 | AlogP: 3.68 | #Rotatable Bonds: 8 |
| Polar Surface Area: 70.58 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.54 | CX LogP: 2.12 | CX LogD: 2.12 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.60 | Np Likeness Score: -1.69 |
| 1. PubChem BioAssay data set, |
Source(1):
