ID: ALA1774353
Chembl Id: CHEMBL1774353
PubChem CID: 49857571
Max Phase: Preclinical
Molecular Formula: C22H29N5O3
Molecular Weight: 411.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)C(C)(C)OC3)cc1
Standard InChI: InChI=1S/C22H29N5O3/c1-5-23-21(28)24-16-8-6-15(7-9-16)19-25-18-17(13-30-22(18,3)4)20(26-19)27-10-11-29-12-14(27)2/h6-9,14H,5,10-13H2,1-4H3,(H2,23,24,28)/t14-/m0/s1
Standard InChI Key: XQPKHRSBCBVPLK-AWEZNQCLSA-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: 411.51 | Molecular Weight (Monoisotopic): 411.2270 | AlogP: 3.28 | #Rotatable Bonds: 4 |
| Polar Surface Area: 88.61 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.04 | CX Basic pKa: 3.76 | CX LogP: 3.51 | CX LogD: 3.51 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.80 | Np Likeness Score: -1.21 |
| 1. Cohen F, Bergeron P, Blackwood E, Bowman KK, Chen H, Dipasquale AG, Epler JA, Koehler MF, Lau K, Lewis C, Liu L, Ly CQ, Malek S, Nonomiya J, Ortwine DF, Pei Z, Robarge KD, Sideris S, Trinh L, Truong T, Wu J, Zhao X, Lyssikatos JP.. (2011) Potent, selective, and orally bioavailable inhibitors of mammalian target of rapamycin (mTOR) kinase based on a quaternary substituted dihydrofuropyrimidine., 54 (9): [PMID:21495671] [10.1021/jm200215y] |
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