| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3245421
Max Phase: Preclinical
Molecular Formula: C30H30N6O3
Molecular Weight: 522.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)c1cccc(OCc2cc(COc3cccc(C(=N)N)c3)cc(COc3cccc(C(=N)N)c3)c2)c1
Standard InChI: InChI=1S/C30H30N6O3/c31-28(32)22-4-1-7-25(13-22)37-16-19-10-20(17-38-26-8-2-5-23(14-26)29(33)34)12-21(11-19)18-39-27-9-3-6-24(15-27)30(35)36/h1-15H,16-18H2,(H3,31,32)(H3,33,34)(H3,35,36)
Standard InChI Key: LLDOKDCPNKKICR-UHFFFAOYSA-N
Associated Targets(Human)
Thrombin 11687 Activities
Associated Targets(non-human)
Acrosin 53 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 522.61 | Molecular Weight (Monoisotopic): 522.2379 | AlogP: 4.28 | #Rotatable Bonds: 12 |
| Polar Surface Area: 177.30 | Molecular Species: BASE | HBA: 6 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 11.63 | CX LogP: 3.44 | CX LogD: -3.75 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.12 | Np Likeness Score: -0.24 |
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):