ID: ALA3604360
Chembl Id: CHEMBL3604360
PubChem CID: 91827502
Max Phase: Preclinical
Molecular Formula: C13H19N5OS
Molecular Weight: 293.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CSC[C@@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@H]1O
Standard InChI: InChI=1S/C13H19N5OS/c1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14/h2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17)/t9-,10+/m0/s1
Standard InChI Key: NTHMDFGHOCNNOE-VHSXEESVSA-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 293.40 | Molecular Weight (Monoisotopic): 293.1310 | AlogP: 0.70 | #Rotatable Bonds: 4 |
| Polar Surface Area: 91.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.47 | CX Basic pKa: 8.42 | CX LogP: 0.44 | CX LogD: -0.62 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.77 | Np Likeness Score: -0.46 |
| 1. Evans GB, Cameron SA, Luxenburger A, Guan R, Suarez J, Thomas K, Schramm VL, Tyler PC.. (2015) Tight binding enantiomers of pre-clinical drug candidates., 23 (17): [PMID:26260335] [10.1016/j.bmc.2015.07.059] |
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