ID: ALA4575012
Chembl Id: CHEMBL4575012
PubChem CID: 90168778
Max Phase: Preclinical
Molecular Formula: C22H30N8O2
Molecular Weight: 438.54
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCn1ncc(-c2nc3c(N[C@H]4CCN(C(=O)C5CCOCC5)C4)ncnc3n2C)c1C
Standard InChI: InChI=1S/C22H30N8O2/c1-4-30-14(2)17(11-25-30)20-27-18-19(23-13-24-21(18)28(20)3)26-16-5-8-29(12-16)22(31)15-6-9-32-10-7-15/h11,13,15-16H,4-10,12H2,1-3H3,(H,23,24,26)/t16-/m0/s1
Standard InChI Key: WFVKABQFHLSPFH-INIZCTEOSA-N
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| 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 |
| 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: 438.54 | Molecular Weight (Monoisotopic): 438.2492 | AlogP: 1.99 | #Rotatable Bonds: 5 |
| Polar Surface Area: 102.99 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.47 | CX LogP: 0.62 | CX LogD: 0.62 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.65 | Np Likeness Score: -1.64 |
| 1. Methot JL, Zhou H, Kattar SD, McGowan MA, Wilson K, Garcia Y, Deng Y, Altman M, Fradera X, Lesburg C, Fischmann T, Li C, Alves S, Shah S, Fernandez R, Goldenblatt P, Hill A, Shaffer L, Chen D, Tong V, McLeod RL, Yu H, Bass A, Kemper R, Gatto NT, LaFranco-Scheuch L, Trotter BW, Guzi T, Katz JD.. (2019) Structure Overhaul Affords a Potent Purine PI3Kδ Inhibitor with Improved Tolerability., 62 (9): [PMID:30986068] [10.1021/acs.jmedchem.8b01818] |
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