ID: ALA435502
Chembl Id: CHEMBL435502
PubChem CID: 44401705
Max Phase: Preclinical
Molecular Formula: C23H22ClN5O
Molecular Weight: 419.92
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN1C(=O)c2nc(Cl)n(Cc3ccccc3)c2N2C[C@@H](Cc3ccccc3)N=C12
Standard InChI: InChI=1S/C23H22ClN5O/c1-2-27-21(30)19-20(28(22(24)26-19)14-17-11-7-4-8-12-17)29-15-18(25-23(27)29)13-16-9-5-3-6-10-16/h3-12,18H,2,13-15H2,1H3/t18-/m1/s1
Standard InChI Key: BMHSVAISHUJTSU-GOSISDBHSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 419.92 | Molecular Weight (Monoisotopic): 419.1513 | AlogP: 3.85 | #Rotatable Bonds: 5 |
| Polar Surface Area: 53.73 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.43 | CX LogP: 4.85 | CX LogD: 4.85 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.63 | Np Likeness Score: -0.75 |
| 1. Boyle CD, Xu R, Asberom T, Chackalamannil S, Clader JW, Greenlee WJ, Guzik H, Hu Y, Hu Z, Lankin CM, Pissarnitski DA, Stamford AW, Wang Y, Skell J, Kurowski S, Vemulapalli S, Palamanda J, Chintala M, Wu P, Myers J, Wang P.. (2005) Optimization of purine based PDE1/PDE5 inhibitors to a potent and selective PDE5 inhibitor for the treatment of male ED., 15 (9): [PMID:15837326] [10.1016/j.bmcl.2005.02.083] |
Source(1):
