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ID: ALA5266181
Max Phase: Preclinical
Molecular Formula: C24H29N9O
Molecular Weight: 459.56
Associated Items:
ID: ALA5266181
Max Phase: Preclinical
Molecular Formula: C24H29N9O
Molecular Weight: 459.56
Associated Items:
Canonical SMILES: CN1CCC(n2cc(Nc3nc(OC4(C)CC4)c4nc(-c5cnn(C)c5)ccc4n3)cn2)CC1
Standard InChI: InChI=1S/C24H29N9O/c1-24(8-9-24)34-22-21-20(5-4-19(28-21)16-12-25-32(3)14-16)29-23(30-22)27-17-13-26-33(15-17)18-6-10-31(2)11-7-18/h4-5,12-15,18H,6-11H2,1-3H3,(H,27,29,30)
Standard InChI Key: WGMWEVJCHUDPID-UHFFFAOYSA-N
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: | 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: 459.56 | Molecular Weight (Monoisotopic): 459.2495 | AlogP: 3.56 | #Rotatable Bonds: 6 |
Polar Surface Area: 98.81 | Molecular Species: BASE | HBA: 10 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 10.07 | CX Basic pKa: 8.87 | CX LogP: 2.52 | CX LogD: 1.30 |
Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.47 | Np Likeness Score: -1.19 |
1. Degorce SL, Aagaard A, Anjum R, Cumming IA, Diène CR, Fallan C, Johnson T, Leuchowius KJ, Orton AL, Pearson S, Robb GR, Rosen A, Scarfe GB, Scott JS, Smith JM, Steward OR, Terstiege I, Tucker MJ, Turner P, Wilkinson SD, Wrigley GL, Xue Y.. (2020) Improving metabolic stability and removing aldehyde oxidase liability in a 5-azaquinazoline series of IRAK4 inhibitors., 28 (23.0): [PMID:33091850] [10.1016/j.bmc.2020.115815] |
Source(1):