| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA199956
Max Phase: Preclinical
Molecular Formula: C22H30N4
Molecular Weight: 350.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNc1ccc(C2c3ccccc3N=C(NCCCCN)C2(C)C)cc1
Standard InChI: InChI=1S/C22H30N4/c1-22(2)20(16-10-12-17(24-3)13-11-16)18-8-4-5-9-19(18)26-21(22)25-15-7-6-14-23/h4-5,8-13,20,24H,6-7,14-15,23H2,1-3H3,(H,25,26)
Standard InChI Key: DTQCHPMLUUYVOI-UHFFFAOYSA-N
Associated Targets(non-human)
Phosphodiesterase 1 205 Activities
CHO 4503 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CHO-MG 239 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
L1210 27553 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: 350.51 | Molecular Weight (Monoisotopic): 350.2470 | AlogP: 4.26 | #Rotatable Bonds: 6 |
| Polar Surface Area: 62.44 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.92 | CX LogP: 3.44 | CX LogD: -0.07 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.68 | Np Likeness Score: 0.16 |
References
| 1. Delcros JG, Tomasi S, Duhieu S, Foucault M, Martin B, Le Roch M, Eifler-Lima V, Renault J, Uriac P.. (2006) Effect of polyamine homologation on the transport and biological properties of heterocyclic amidines., 49 (1): [PMID:16392808] [10.1021/jm050018q] |
Source
Source(1):