| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4794465
Max Phase: Preclinical
Molecular Formula: C24H23ClN6O
Molecular Weight: 446.94
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CNc1nc(Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)nc2c1CC[C@H]2c1ccccc1
Standard InChI: InChI=1S/C24H23ClN6O/c1-26-23-18-10-9-17(15-6-4-3-5-7-15)22(18)29-24(30-23)28-16-8-11-19(20(12-16)32-2)31-13-21(25)27-14-31/h3-8,11-14,17H,9-10H2,1-2H3,(H2,26,28,29,30)/t17-/m0/s1
Standard InChI Key: KXPNLMZWAKJGRB-KRWDZBQOSA-N
Associated Targets(Human)
KCNH2 Tclin HERG (29587 Activities)
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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Associated Targets(non-human)
Rattus norvegicus (775804 Activities)
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Cynomolgus monkey (4946 Activities)
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Canis familiaris (36305 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 446.94 | Molecular Weight (Monoisotopic): 446.1622 | AlogP: 5.19 | #Rotatable Bonds: 6 |
| Polar Surface Area: 76.89 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.11 | CX LogP: 5.22 | CX LogD: 5.22 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.42 | Np Likeness Score: -0.80 |
References
| 1. 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] |
Source
Source(1):