ID: ALA424864
Chembl Id: CHEMBL424864
PubChem CID: 11410749
Max Phase: Preclinical
Molecular Formula: C31H29F3N6O3
Molecular Weight: 590.61
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
Standard InChI: InChI=1S/C31H29F3N6O3/c32-31(33,34)19-40-25-13-7-5-11-23(25)26(20-8-2-1-3-9-20)36-27(28(40)41)37-29(42)38-16-14-22(15-17-38)39-18-21-10-4-6-12-24(21)35-30(39)43/h1-13,22,27H,14-19H2,(H,35,43)(H,37,42)/t27-/m0/s1
Standard InChI Key: FJVIXLDHHTWOCN-MHZLTWQESA-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: 590.61 | Molecular Weight (Monoisotopic): 590.2253 | AlogP: 4.98 | #Rotatable Bonds: 4 |
| Polar Surface Area: 97.35 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.50 | CX Basic pKa: 0.31 | CX LogP: 3.88 | CX LogD: 3.88 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.45 | Np Likeness Score: -0.73 |
| 1. Williams TM, Stump CA, Nguyen DN, Quigley AG, Bell IM, Gallicchio SN, Zartman CB, Wan BL, Penna KD, Kunapuli P, Kane SA, Koblan KS, Mosser SD, Rutledge RZ, Salvatore C, Fay JF, Vacca JP, Graham SL.. (2006) Non-peptide calcitonin gene-related peptide receptor antagonists from a benzodiazepinone lead., 16 (10): [PMID:16527483] [10.1016/j.bmcl.2006.02.051] |
| 2. Burgey CS, Stump CA, Nguyen DN, Deng JZ, Quigley AG, Norton BR, Bell IM, Mosser SD, Salvatore CA, Rutledge RZ, Kane SA, Koblan KS, Vacca JP, Graham SL, Williams TM.. (2006) Benzodiazepine calcitonin gene-related peptide (CGRP) receptor antagonists: optimization of the 4-substituted piperidine., 16 (19): [PMID:16889959] [10.1016/j.bmcl.2006.07.044] |
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