ID: ALA1432003
Chembl Id: CHEMBL1432003
PubChem CID: 135705918
Max Phase: Preclinical
Molecular Formula: C15H18N4O5S
Molecular Weight: 366.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCC(Sc1nc(N)c(NC(=O)c2ccco2)c(O)n1)C(=O)O
Standard InChI: InChI=1S/C15H18N4O5S/c1-2-3-6-9(14(22)23)25-15-18-11(16)10(13(21)19-15)17-12(20)8-5-4-7-24-8/h4-5,7,9H,2-3,6H2,1H3,(H,17,20)(H,22,23)(H3,16,18,19,21)
Standard InChI Key: CYAJKKWECKFQHL-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: 366.40 | Molecular Weight (Monoisotopic): 366.0998 | AlogP: 2.35 | #Rotatable Bonds: 8 |
| Polar Surface Area: 151.57 | Molecular Species: ACID | HBA: 8 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.75 | CX Basic pKa: 3.89 | CX LogP: 1.73 | CX LogD: -0.75 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.41 | Np Likeness Score: -1.31 |
| 1. PubChem BioAssay data set, |
Source(1):
