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ID: ALA3969370
Max Phase: Preclinical
Molecular Formula: C30H27N7O3
Molecular Weight: 533.59
Molecule Type: Small molecule
Associated Items:
ID: ALA3969370
Max Phase: Preclinical
Molecular Formula: C30H27N7O3
Molecular Weight: 533.59
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CC(=O)Nc1ccc(C(=O)Nc2ccc(Nc3ncc4c(n3)N(C)c3ccc(C)cc3C(=O)N4C)cc2)cc1
Standard InChI: InChI=1S/C30H27N7O3/c1-5-26(38)32-20-9-7-19(8-10-20)28(39)33-21-11-13-22(14-12-21)34-30-31-17-25-27(35-30)36(3)24-15-6-18(2)16-23(24)29(40)37(25)4/h5-17H,1H2,2-4H3,(H,32,38)(H,33,39)(H,31,34,35)
Standard InChI Key: CPKWRHVMDOSXKE-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 |
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: 533.59 | Molecular Weight (Monoisotopic): 533.2175 | AlogP: 5.26 | #Rotatable Bonds: 6 |
Polar Surface Area: 119.56 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
#RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 13.41 | CX Basic pKa: 3.64 | CX LogP: 5.01 | CX LogD: 5.01 |
Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.29 | Np Likeness Score: -0.95 |
1. Ferguson FM, Ni J, Zhang T, Tesar B, Sim T, Kim ND, Deng X, Brown JR, Zhao JJ, Gray NS.. (2016) Discovery of a Series of 5,11-Dihydro-6H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6-ones as Selective PI3K-δ/γ Inhibitors., 7 (10): [PMID:27774127] [10.1021/acsmedchemlett.6b00209] |
2. Ferguson FM, Doctor ZM, Chaikuad A, Sim T, Kim ND, Knapp S, Gray NS.. (2017) Characterization of a highly selective inhibitor of the Aurora kinases., 27 (18): [PMID:28818446] [10.1016/j.bmcl.2017.08.016] |
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