| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA541822
Max Phase: Preclinical
Molecular Formula: C31H30ClN5O7
Molecular Weight: 583.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3cnccn3)nc2c(=O)n1Cc1ccnc(C)c1.Cl
Standard InChI: InChI=1S/C31H29N5O7.ClH/c1-18-12-19(8-9-33-18)16-36-28(31(38)42-5)26(20-13-23(39-2)29(41-4)24(14-20)40-3)22-6-7-25(35-27(22)30(36)37)43-17-21-15-32-10-11-34-21;/h6-15H,16-17H2,1-5H3;1H
Standard InChI Key: IPJNQYSQERHSIZ-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 1 671 Activities
Associated Targets(non-human)
Phosphodiesterase 5A 190 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Phosphodiesterase 6 112 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: 583.60 | Molecular Weight (Monoisotopic): 583.2067 | AlogP: 4.00 | #Rotatable Bonds: 10 |
| Polar Surface Area: 136.78 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 5.72 | CX LogP: 2.13 | CX LogD: 2.12 |
| Aromatic Rings: 5 | Heavy Atoms: 43 | QED Weighted: 0.22 | Np Likeness Score: -0.78 |
References
| 1. Ukita T, Nakamura Y, Kubo A, Yamamoto Y, Moritani Y, Saruta K, Higashijima T, Kotera J, Fujishige K, Takagi M, Kikkawa K, Omori K.. (2003) 1,7- and 2,7-naphthyridine derivatives as potent and highly specific PDE5 inhibitors., 13 (14): [PMID:12824030] [10.1016/s0960-894x(03)00440-2] |
Source
Source(1):