ID: ALA3245414
Chembl Id: CHEMBL3245414
PubChem CID: 85960590
Max Phase: Preclinical
Molecular Formula: C24H32Br2N4O2
Molecular Weight: 568.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N=C(N)c1ccc(OCCCCCCCCCCOc2ccc(C(=N)N)cc2Br)c(Br)c1
Standard InChI: InChI=1S/C24H32Br2N4O2/c25-19-15-17(23(27)28)9-11-21(19)31-13-7-5-3-1-2-4-6-8-14-32-22-12-10-18(24(29)30)16-20(22)26/h9-12,15-16H,1-8,13-14H2,(H3,27,28)(H3,29,30)
Standard InChI Key: RPFSOMGYWMTNHN-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: 568.35 | Molecular Weight (Monoisotopic): 566.0892 | AlogP: 6.36 | #Rotatable Bonds: 15 |
| Polar Surface Area: 118.20 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: ┄ | CX Basic pKa: 11.81 | CX LogP: 6.08 | CX LogD: 1.27 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.11 | Np Likeness Score: -0.18 |
| 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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