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ID: ALA4209316
Max Phase: Preclinical
Molecular Formula: C24H24FN7O
Molecular Weight: 445.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNc1nc(Nc2ccc(-n3cnc(C)n3)c(OC)c2)nc2c1CC[C@H]2c1ccc(F)cc1
Standard InChI: InChI=1S/C24H24FN7O/c1-14-27-13-32(31-14)20-11-8-17(12-21(20)33-3)28-24-29-22-18(15-4-6-16(25)7-5-15)9-10-19(22)23(26-2)30-24/h4-8,11-13,18H,9-10H2,1-3H3,(H2,26,28,29,30)/t18-/m0/s1
Standard InChI Key: NDVMOVOEROCRIO-SFHVURJKSA-N
Associated Targets(Human)
APH1A Tbio Gamma-secretase (4915 Activities)
KCNH2 Tclin HERG (29587 Activities)
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UGT1A1 Tchem UDP-glucuronosyltransferase 1-1 (448 Activities)
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SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)
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NR1I2 Tchem Pregnane X receptor (6667 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2B6 Tchem Cytochrome P450 2B6 (1338 Activities)
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CYP2C8 Tchem Cytochrome P450 2C8 (1492 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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Associated Targets(non-human)
Brain (4256 Activities)
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 445.50 | Molecular Weight (Monoisotopic): 445.2026 | AlogP: 4.38 | #Rotatable Bonds: 6 |
| Polar Surface Area: 89.78 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.04 | CX LogP: 4.47 | CX LogD: 4.46 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.46 | Np Likeness Score: -1.08 |
References
| 1. Kumar D, Ganeshpurkar A, Kumar D, Modi G, Gupta SK, Singh SK.. (2018) Secretase inhibitors for the treatment of Alzheimer's disease: Long road ahead., 148 [PMID:29477076] [10.1016/j.ejmech.2018.02.035] |
| 2. Bursavich MG, Harrison BA, Blain JF.. (2016) Gamma Secretase Modulators: New Alzheimer's Drugs on the Horizon?, 59 (16): [PMID:27007185] [10.1021/acs.jmedchem.5b01960] |
| 3. Boy KM,Guernon JM,Zuev DS,Xu L,Zhang Y,Shi J,Marcin LR,Higgins MA,Wu YJ,Krishnananthan S,Li J,Trehan A,Smith D,Toyn JH,Meredith JE,Burton CR,Kimura SR,Zvyaga T,Zhuo X,Lentz KA,Grace JE,Denton R,Morrison JS,Mathur A,Albright CF,Ahlijanian MK,Olson RE,Thompson LA,Macor JE. (2019) Identification and Preclinical Evaluation of the Bicyclic Pyrimidine γ-Secretase Modulator BMS-932481., 10 (3): [PMID:30891132] [10.1021/acsmedchemlett.8b00541] |
| 4. Zhang Y,Boy KM,Wu YJ,Ramirez A,Toyn JH,Ahlijanian MK,Albright CF,Zhuo X,Johnson BM,Denton RR,Olson RE,Thompson LA,Macor JE. (2020) Synthesis of functionalized derivatives of the gamma-secretase modulator BMS-932481 and identification of its major metabolite., 30 (22): [PMID:32890687] [10.1016/j.bmcl.2020.127530] |
Source
Source(1):