ID: ALA548400
Chembl Id: CHEMBL548400
PubChem CID: 20229531
Max Phase: Preclinical
Molecular Formula: C22H20I2N4O2
Molecular Weight: 626.24
Molecule Type: Small molecule
Associated Items:
Synonyms from Alternative Forms(1): TCMDC-131865
Canonical SMILES: N=C(N)c1ccc(OCc2cccc(COc3ccc(C(=N)N)cc3I)c2)c(I)c1
Standard InChI: InChI=1S/C22H20I2N4O2/c23-17-9-15(21(25)26)4-6-19(17)29-11-13-2-1-3-14(8-13)12-30-20-7-5-16(22(27)28)10-18(20)24/h1-10H,11-12H2,(H3,25,26)(H3,27,28)
Standard InChI Key: QQTXOFVYQMNURU-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: 626.24 | Molecular Weight (Monoisotopic): 625.9676 | AlogP: 4.62 | #Rotatable Bonds: 8 |
| Polar Surface Area: 118.20 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: 11.82 | CX LogP: 4.81 | CX LogD: -0.01 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.17 | Np Likeness Score: -0.37 |
| 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] |
Source(1):
