| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA76827
Max Phase: Preclinical
Molecular Formula: C31H34ClN7O5S
Molecular Weight: 652.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCOc1ccc(S(=O)(=O)N2CC[C@@H](N(C)C)C2)cc1-c1nc(O)c2c(Cl)nc3nn(Cc4ccc(OC)cc4)cc3c2n1
Standard InChI: InChI=1S/C31H34ClN7O5S/c1-5-14-44-25-11-10-22(45(41,42)39-13-12-20(17-39)37(2)3)15-23(25)29-33-27-24-18-38(16-19-6-8-21(43-4)9-7-19)36-30(24)34-28(32)26(27)31(40)35-29/h6-11,15,18,20H,5,12-14,16-17H2,1-4H3,(H,33,35,40)/t20-/m1/s1
Standard InChI Key: LKRDLYGCRSZOTL-HXUWFJFHSA-N
Associated Targets(Human)
PDE5A Tclin Phosphodiesterase 5A (5113 Activities)
PDE5A Tclin Phosphodiesterase 3 and 5 (PDE3 and PDE5) (91 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 652.18 | Molecular Weight (Monoisotopic): 651.2031 | AlogP: 4.57 | #Rotatable Bonds: 10 |
| Polar Surface Area: 135.80 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.70 | CX Basic pKa: 7.86 | CX LogP: 5.15 | CX LogD: 4.56 |
| Aromatic Rings: 5 | Heavy Atoms: 45 | QED Weighted: 0.21 | Np Likeness Score: -1.47 |
References
| 1. Bi Y, Stoy P, Adam L, He B, Krupinski J, Normandin D, Pongrac R, Seliger L, Watson A, Macor JE.. (2001) The discovery of novel, potent and selective PDE5 inhibitors., 11 (18): [PMID:11549447] [10.1016/s0960-894x(01)00466-8] |
Source
Source(1):