ID: ALA97866
Max Phase: Preclinical
Molecular Formula: C29H34N2O4
Molecular Weight: 474.60
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1nc(-c2cc(OCC3CC3)cc(OCC3CC3)c2)c2cc(OC)c(OCC3CC3)cc2n1
Standard InChI: InChI=1S/C29H34N2O4/c1-3-28-30-25-14-27(35-17-20-8-9-20)26(32-2)13-24(25)29(31-28)21-10-22(33-15-18-4-5-18)12-23(11-21)34-16-19-6-7-19/h10-14,18-20H,3-9,15-17H2,1-2H3
Standard InChI Key: HWOQSAIEJDCARY-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: 474.60 | Molecular Weight (Monoisotopic): 474.2519 | AlogP: 6.23 | #Rotatable Bonds: 12 |
| 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: 3.38 | CX LogP: 6.11 | CX LogD: 6.11 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.31 | Np Likeness Score: -0.62 |
| 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):
