ID: ALA3618201
Chembl Id: CHEMBL3618201
Cas Number: 1428899-75-5
PubChem CID: 71547555
Max Phase: Preclinical
Molecular Formula: C31H26F2N2O6
Molecular Weight: 560.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1ccc(Oc2cc(NC(=O)N3CCC(O)(c4ccc(F)cc4)CC3)cc(Oc3ccc(F)cc3)c2)cc1
Standard InChI: InChI=1S/C31H26F2N2O6/c32-22-5-3-21(4-6-22)31(39)13-15-35(16-14-31)30(38)34-24-17-27(40-25-9-1-20(2-10-25)29(36)37)19-28(18-24)41-26-11-7-23(33)8-12-26/h1-12,17-19,39H,13-16H2,(H,34,38)(H,36,37)
Standard InChI Key: PZFBUIYFAFMDBM-UHFFFAOYSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 560.55 | Molecular Weight (Monoisotopic): 560.1759 | AlogP: 6.76 | #Rotatable Bonds: 7 |
| Polar Surface Area: 108.33 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.30 | CX Basic pKa: ┄ | CX LogP: 5.23 | CX LogD: 2.27 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.23 | Np Likeness Score: -0.83 |
| 1. Kusumi K, Shinozaki K, Yamaura Y, Hashimoto A, Kurata H, Naganawa A, Ueda H, Otsuki K, Matsushita T, Sekiguchi T, Kakuuchi A, Seko T.. (2015) Discovery of novel S1P2 antagonists. Part 2: Improving the profile of a series of 1,3-bis(aryloxy)benzene derivatives., 25 (20): [PMID:26384288] [10.1016/j.bmcl.2015.09.022] |
| 2. (2015) Phenyl derivative, |
| 3. Kusumi K, Shinozaki K, Yamaura Y, Hashimoto A, Kurata H, Naganawa A, Otsuki K, Matsushita T, Sekiguchi T, Kakuuchi A, Yamamoto H, Seko T.. (2016) Discovery of novel S1P2 antagonists, part 3: Improving the oral bioavailability of a series of 1,3-bis(aryloxy)benzene derivatives., 26 (4): [PMID:26794040] [10.1016/j.bmcl.2016.01.031] |
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