ID: ALA3416732
Chembl Id: CHEMBL3416732
PubChem CID: 8823441
Max Phase: Preclinical
Molecular Formula: C13H9Cl2N5O2S
Molecular Weight: 370.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=S(=O)(Nc1cccc(-c2nnn[nH]2)c1)c1ccc(Cl)c(Cl)c1
Standard InChI: InChI=1S/C13H9Cl2N5O2S/c14-11-5-4-10(7-12(11)15)23(21,22)18-9-3-1-2-8(6-9)13-16-19-20-17-13/h1-7,18H,(H,16,17,19,20)
Standard InChI Key: NBZDJJMMKXGSJR-UHFFFAOYSA-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: 370.22 | Molecular Weight (Monoisotopic): 368.9854 | AlogP: 2.97 | #Rotatable Bonds: 4 |
| Polar Surface Area: 100.63 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.28 | CX Basic pKa: ┄ | CX LogP: 2.95 | CX LogD: 1.19 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.74 | Np Likeness Score: -2.58 |
| 1. Papakyriakou A, Zervoudi E, Tsoukalidou S, Mauvais FX, Sfyroera G, Mastellos DC, van Endert P, Theodorakis EA, Vourloumis D, Stratikos E.. (2015) 3,4-diaminobenzoic acid derivatives as inhibitors of the oxytocinase subfamily of M1 aminopeptidases with immune-regulating properties., 58 (3): [PMID:25635706] [10.1021/jm501867s] |
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