| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3245418
Max Phase: Preclinical
Molecular Formula: C30H27I3N6O3
Molecular Weight: 900.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)c1ccc(OCc2cc(COc3ccc(C(=N)N)cc3I)cc(COc3ccc(C(=N)N)cc3I)c2)c(I)c1
Standard InChI: InChI=1S/C30H27I3N6O3/c31-22-10-19(28(34)35)1-4-25(22)40-13-16-7-17(14-41-26-5-2-20(29(36)37)11-23(26)32)9-18(8-16)15-42-27-6-3-21(30(38)39)12-24(27)33/h1-12H,13-15H2,(H3,34,35)(H3,36,37)(H3,38,39)
Standard InChI Key: HRPSIRFRKQZGFE-UHFFFAOYSA-N
Associated Targets(non-human)
Acrosin 53 Activities
Glandular kallikrein 81 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 900.30 | Molecular Weight (Monoisotopic): 899.9279 | AlogP: 6.09 | #Rotatable Bonds: 12 |
| Polar Surface Area: 177.30 | Molecular Species: BASE | HBA: 6 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 9 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 11.99 | CX LogP: 6.22 | CX LogD: -1.00 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.06 | Np Likeness Score: -0.21 |
References
| 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
Source(1):