ID: ALA3245406
Chembl Id: CHEMBL3245406
PubChem CID: 85960587
Max Phase: Preclinical
Molecular Formula: C18H20IN3O4
Molecular Weight: 469.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N=C(N)c1ccc(OCCCCCOc2cccc([N+](=O)[O-])c2)c(I)c1
Standard InChI: InChI=1S/C18H20IN3O4/c19-16-11-13(18(20)21)7-8-17(16)26-10-3-1-2-9-25-15-6-4-5-14(12-15)22(23)24/h4-8,11-12H,1-3,9-10H2,(H3,20,21)
Standard InChI Key: YBGLYCNUPHICLO-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: 469.28 | Molecular Weight (Monoisotopic): 469.0499 | AlogP: 4.11 | #Rotatable Bonds: 10 |
| Polar Surface Area: 111.47 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 11.53 | CX LogP: 4.27 | CX LogD: 1.86 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.14 | Np Likeness Score: -1.03 |
| 1. Parrish RF, Straus JW, Paulson JD, Polakoski KL, Tidwell RR, Geratz JD, Stevens FM.. (1978) Structure-activity relationships for the inhibition of acrosin by benzamidine derivatives., 21 (11): [PMID:722718] [10.1021/jm00209a008] |
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