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ID: ALA3391701
Max Phase: Preclinical
Molecular Formula: C32H37N3O5
Molecular Weight: 543.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C(NC(=O)N1CCc2nc(-c3ccc(OC)cc3C)c3c(c2C1)COC(c1ccccc1)C3)C(C)C
Standard InChI: InChI=1S/C32H37N3O5/c1-19(2)29(31(36)39-5)34-32(37)35-14-13-27-25(17-35)26-18-40-28(21-9-7-6-8-10-21)16-24(26)30(33-27)23-12-11-22(38-4)15-20(23)3/h6-12,15,19,28-29H,13-14,16-18H2,1-5H3,(H,34,37)
Standard InChI Key: DBCQQBUGVHHYKY-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Aldehyde dehydrogenase 1A1 77053 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 543.66 | Molecular Weight (Monoisotopic): 543.2733 | AlogP: 5.14 | #Rotatable Bonds: 6 |
| Polar Surface Area: 89.99 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 3.65 | CX LogP: 5.05 | CX LogD: 5.05 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.43 | Np Likeness Score: -0.37 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):