| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1915866
Max Phase: Preclinical
Molecular Formula: C25H20Cl2F2N2O5
Molecular Weight: 537.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1C[C@@H](COc2ccc(C(=O)Nc3cc(C(F)(F)C(=O)O)ccc3Cl)c(Cl)c2)Oc2ccccc21
Standard InChI: InChI=1S/C25H20Cl2F2N2O5/c1-31-12-16(36-22-5-3-2-4-21(22)31)13-35-15-7-8-17(19(27)11-15)23(32)30-20-10-14(6-9-18(20)26)25(28,29)24(33)34/h2-11,16H,12-13H2,1H3,(H,30,32)(H,33,34)/t16-/m0/s1
Standard InChI Key: AWGFVNBSZWQCDL-INIZCTEOSA-N
Associated Targets(Human)
Prostanoid IP receptor 1280 Activities
Prostanoid DP receptor 1356 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Prostanoid DP receptor 209 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: 537.35 | Molecular Weight (Monoisotopic): 536.0717 | AlogP: 5.70 | #Rotatable Bonds: 7 |
| Polar Surface Area: 88.10 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.31 | CX Basic pKa: 1.47 | CX LogP: 5.83 | CX LogD: 2.64 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.40 | Np Likeness Score: -1.16 |
References
| 1. Iwahashi M, Naganawa A, Kinoshita A, Shimabukuro A, Nishiyama T, Ogawa S, Matsunaga Y, Tsukamoto K, Okada Y, Matsumoto R, Nambu F, Oumi R, Odagaki Y, Katagi J, Yano K, Tani K, Nakai H, Toda M.. (2011) Discovery of new orally active prostaglandin D2 receptor antagonists., 19 (22): [PMID:21982795] [10.1016/j.bmc.2011.08.065] |
Source
Source(1):