ID: ALA207655
Chembl Id: CHEMBL207655
PubChem CID: 11653830
Max Phase: Preclinical
Molecular Formula: C15H22N6O4S
Molecular Weight: 382.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ncnc2c([C@@H]3N[C@H](CSCCC(N)C(=O)O)[C@@H](O)[C@H]3O)c[nH]c12
Standard InChI: InChI=1S/C15H22N6O4S/c16-7(15(24)25)1-2-26-4-8-12(22)13(23)10(21-8)6-3-18-11-9(6)19-5-20-14(11)17/h3,5,7-8,10,12-13,18,21-23H,1-2,4,16H2,(H,24,25)(H2,17,19,20)/t7?,8-,10+,12-,13+/m1/s1
Standard InChI Key: JRAXJFBRKJWNNL-LJJGLLTISA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 382.45 | Molecular Weight (Monoisotopic): 382.1423 | AlogP: -1.19 | #Rotatable Bonds: 7 |
| Polar Surface Area: 183.40 | Molecular Species: ZWITTERION | HBA: 9 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.61 | CX Basic pKa: 9.50 | CX LogP: -4.32 | CX LogD: -5.35 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.29 | Np Likeness Score: 0.56 |
| 1. Kamath VP, Zhang J, Morris PE, Babu YS.. (2006) Synthesis of a potent 5'-methylthioadenosine/S-adenosylhomocysteine (MTAN) inhibitor., 16 (10): [PMID:16504506] [10.1016/j.bmcl.2006.02.029] |
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