ID: ALA3716991
Chembl Id: CHEMBL3716991
PubChem CID: 57951427
Max Phase: Preclinical
Molecular Formula: C22H20ClN5O3S
Molecular Weight: 469.95
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)OC(=O)c1cc(NC2(C(=O)Nc3nc4ccc5[nH]ncc5c4s3)CC2)ccc1Cl
Standard InChI: InChI=1S/C22H20ClN5O3S/c1-11(2)31-19(29)13-9-12(3-4-15(13)23)27-22(7-8-22)20(30)26-21-25-17-6-5-16-14(10-24-28-16)18(17)32-21/h3-6,9-11,27H,7-8H2,1-2H3,(H,24,28)(H,25,26,30)
Standard InChI Key: WXUROLRKIQYKKU-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 469.95 | Molecular Weight (Monoisotopic): 469.0975 | AlogP: 4.97 | #Rotatable Bonds: 6 |
| Polar Surface Area: 109.00 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.69 | CX Basic pKa: 1.54 | CX LogP: 4.58 | CX LogD: 4.41 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.34 | Np Likeness Score: -1.96 |
| 1. (2011) alpha-amino acid derivatives and medicaments containing the same as an active ingredient, |
Source(1):
