ID: ALA3403619
Chembl Id: CHEMBL3403619
PubChem CID: 49839234
Max Phase: Preclinical
Molecular Formula: C26H27F3N2O3
Molecular Weight: 472.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)CC1NCCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
Standard InChI: InChI=1S/C26H27F3N2O3/c27-26(28,29)21-11-15(5-7-18(21)16-3-1-2-4-16)14-34-17-6-8-22-20(12-17)19-9-10-30-23(13-24(32)33)25(19)31-22/h5-8,11-12,16,23,30-31H,1-4,9-10,13-14H2,(H,32,33)
Standard InChI Key: ISBCPWVJRHMKFI-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: 472.51 | Molecular Weight (Monoisotopic): 472.1974 | AlogP: 6.08 | #Rotatable Bonds: 6 |
| Polar Surface Area: 74.35 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.36 | CX Basic pKa: 9.09 | CX LogP: 3.01 | CX LogD: 3.00 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.41 | Np Likeness Score: 0.09 |
| 1. Buzard DJ, Schrader TO, Zhu X, Lehmann J, Johnson B, Kasem M, Kim SH, Kawasaki A, Lopez L, Moody J, Han S, Gao Y, Edwards J, Barden J, Thatte J, Gatlin J, Jones RM.. (2015) Design and synthesis of new tricyclic indoles as potent modulators of the S1P1 receptor., 25 (3): [PMID:25532755] [10.1016/j.bmcl.2014.11.089] |
| 2. Buzard DJ, Schrader TO, Zhu X, Lehmann J, Johnson B, Kasem M, Kim SH, Kawasaki A, Lopez L, Moody J, Han S, Gao Y, Edwards J, Barden J, Thatte J, Gatlin J, Jones RM.. (2015) Design and synthesis of new tricyclic indoles as potent modulators of the S1P1 receptor., 25 (3): [PMID:25532755] [10.1016/j.bmcl.2014.11.089] |
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