ID: ALA1491319
Chembl Id: CHEMBL1491319
PubChem CID: 3221960
Max Phase: Preclinical
Molecular Formula: C24H27N5O2S
Molecular Weight: 449.58
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)c1ccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2cccnc2)cc1
Standard InChI: InChI=1S/C24H27N5O2S/c1-16(2)17-9-11-20(12-10-17)29(24(31)21-15-32-28-27-21)22(18-6-5-13-25-14-18)23(30)26-19-7-3-4-8-19/h5-6,9-16,19,22H,3-4,7-8H2,1-2H3,(H,26,30)
Standard InChI Key: LHUDXWXPKDWPHX-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: 449.58 | Molecular Weight (Monoisotopic): 449.1885 | AlogP: 4.50 | #Rotatable Bonds: 7 |
| Polar Surface Area: 88.08 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.73 | CX LogP: 4.12 | CX LogD: 4.12 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.57 | Np Likeness Score: -1.90 |
| 1. PubChem BioAssay data set, |
Source(1):
