ID: ALA420999
Max Phase: Preclinical
Molecular Formula: C23H28N2O4
Molecular Weight: 396.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc2nc(C)nc(-c3cc(OC(C)C)cc(OC(C)C)c3)c2cc1OC
Standard InChI: InChI=1S/C23H28N2O4/c1-13(2)28-17-8-16(9-18(10-17)29-14(3)4)23-19-11-21(26-6)22(27-7)12-20(19)24-15(5)25-23/h8-14H,1-7H3
Standard InChI Key: FJTGABKAKGWFTC-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: 396.49 | Molecular Weight (Monoisotopic): 396.2049 | AlogP: 5.20 | #Rotatable Bonds: 7 |
| Polar Surface Area: 62.70 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.57 | CX LogP: 4.72 | CX LogD: 4.72 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.55 | Np Likeness Score: -0.65 |
| 1. Charpiot B, Brun J, Donze I, Naef R, Stefani M, Mueller T.. (1998) Quinazolines: combined type 3 and 4 phosphodiesterase inhibitors., 8 (20): [PMID:9873643] [10.1016/s0960-894x(98)00508-3] |
Source(1):
