ID: ALA3245409
Chembl Id: CHEMBL3245409
PubChem CID: 54365581
Max Phase: Preclinical
Molecular Formula: C19H23IN4O2
Molecular Weight: 466.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N=C(N)c1cccc(OCCCCCOc2ccc(C(=N)N)cc2I)c1
Standard InChI: InChI=1S/C19H23IN4O2/c20-16-12-14(19(23)24)7-8-17(16)26-10-3-1-2-9-25-15-6-4-5-13(11-15)18(21)22/h4-8,11-12H,1-3,9-10H2,(H3,21,22)(H3,23,24)
Standard InChI Key: UPNRIFRKPXYOPC-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: 466.32 | Molecular Weight (Monoisotopic): 466.0866 | AlogP: 3.49 | #Rotatable Bonds: 10 |
| Polar Surface Area: 118.20 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 11.68 | CX LogP: 3.25 | CX LogD: -1.55 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.19 | Np Likeness Score: -0.59 |
| 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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