ID: ALA3234568
Chembl Id: CHEMBL3234568
Cas Number: 1595144-49-2
PubChem CID: 90654587
Max Phase: Preclinical
Molecular Formula: C25H30F3N7O
Molecular Weight: 501.56
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1CCN(c2cc(N3CCC[C@@H](C(=O)NCCc4ccc(C#N)cc4)C3)nc(C(F)(F)F)n2)CC1
Standard InChI: InChI=1S/C25H30F3N7O/c1-33-11-13-34(14-12-33)21-15-22(32-24(31-21)25(26,27)28)35-10-2-3-20(17-35)23(36)30-9-8-18-4-6-19(16-29)7-5-18/h4-7,15,20H,2-3,8-14,17H2,1H3,(H,30,36)/t20-/m1/s1
Standard InChI Key: YMFDSPVIOOOQTH-HXUWFJFHSA-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: 501.56 | Molecular Weight (Monoisotopic): 501.2464 | AlogP: 2.69 | #Rotatable Bonds: 6 |
| Polar Surface Area: 88.39 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.26 | CX LogP: 4.61 | CX LogD: 4.37 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.65 | Np Likeness Score: -1.77 |
| 1. Phillips DP, Gao W, Yang Y, Zhang G, Lerario IK, Lau TL, Jiang J, Wang X, Nguyen DG, Bhat BG, Trotter C, Sullivan H, Welzel G, Landry J, Chen Y, Joseph SB, Li C, Gordon WP, Richmond W, Johnson K, Bretz A, Bursulaya B, Pan S, McNamara P, Seidel HM.. (2014) Discovery of trifluoromethyl(pyrimidin-2-yl)azetidine-2-carboxamides as potent, orally bioavailable TGR5 (GPBAR1) agonists: structure-activity relationships, lead optimization, and chronic in vivo efficacy., 57 (8): [PMID:24666203] [10.1021/jm401731q] |
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