ID: ALA3895824
Chembl Id: CHEMBL3895824
PubChem CID: 71283030
Max Phase: Preclinical
Molecular Formula: C28H32FN7O2
Molecular Weight: 517.61
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@H]1CCC[C@H](C)N1CCNC(=O)c1ccc(F)c(NC(=O)c2cnc3cc(-c4ccnn4C)ccn23)c1
Standard InChI: InChI=1S/C28H32FN7O2/c1-18-5-4-6-19(2)35(18)14-12-30-27(37)21-7-8-22(29)23(15-21)33-28(38)25-17-31-26-16-20(10-13-36(25)26)24-9-11-32-34(24)3/h7-11,13,15-19H,4-6,12,14H2,1-3H3,(H,30,37)(H,33,38)/t18-,19+
Standard InChI Key: ZSKVYLYUXZNFEG-KDURUIRLSA-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: 517.61 | Molecular Weight (Monoisotopic): 517.2602 | AlogP: 4.12 | #Rotatable Bonds: 7 |
| Polar Surface Area: 96.56 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.80 | CX Basic pKa: 8.73 | CX LogP: 2.69 | CX LogD: 1.34 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.38 | Np Likeness Score: -1.84 |
| 1. Shaw DE, Baig F, Bruce I, Chamoin S, Collingwood SP, Cross S, Dayal S, Drückes P, Furet P, Furminger V, Haggart D, Hussey M, Konstantinova I, Loren JC, Molteni V, Roberts S, Reilly J, Saunders AM, Stringer R, Sviridenko L, Thomas M, Thomson CG, Tomlins C, Wen B, Yeh V, Pearce AC.. (2016) Optimization of Platelet-Derived Growth Factor Receptor (PDGFR) Inhibitors for Duration of Action, as an Inhaled Therapy for Lung Remodeling in Pulmonary Arterial Hypertension., 59 (17): [PMID:27502700] [10.1021/acs.jmedchem.6b00703] |
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