ID: ALA88160
Chembl Id: CHEMBL88160
PubChem CID: 9893282
Max Phase: Preclinical
Molecular Formula: C26H34F3N7O2
Molecular Weight: 533.60
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nn(C)c2ncc(C(=O)N(C)C)c(NCCCN3CCN(c4ccccc4OCC(F)(F)F)CC3)c12
Standard InChI: InChI=1S/C26H34F3N7O2/c1-18-22-23(19(25(37)33(2)3)16-31-24(22)34(4)32-18)30-10-7-11-35-12-14-36(15-13-35)20-8-5-6-9-21(20)38-17-26(27,28)29/h5-6,8-9,16H,7,10-15,17H2,1-4H3,(H,30,31)
Standard InChI Key: BSUZYOKJXFBXNY-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 |
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| Molecular Weight: 533.60 | Molecular Weight (Monoisotopic): 533.2726 | AlogP: 3.54 | #Rotatable Bonds: 9 |
| Polar Surface Area: 78.76 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.76 | CX LogP: 2.74 | CX LogD: 2.22 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.42 | Np Likeness Score: -2.03 |
| 1. Elworthy TR, Ford AP, Bantle GW, Morgans DJ, Ozer RS, Palmer WS, Repke DB, Romero M, Sandoval L, Sjogren EB, Talamás FX, Vazquez A, Wu H, Arredondo NF, Blue DR, DeSousa A, Gross LM, Kava MS, Lesnick JD, Vimont RL, Williams TJ, Zhu QM, Pfister JR, Clarke DE.. (1997) N-arylpiperazinyl-N'-propylamino derivatives of heteroaryl amides as functional uroselective alpha 1-adrenoceptor antagonists., 40 (17): [PMID:9276013] [10.1021/jm970166j] |
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