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ID: ALA4537508
Max Phase: Preclinical
Molecular Formula: C28H38N2O4
Molecular Weight: 466.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCC(=O)Nc1ccccc1C(=O)Nc1ccc(C(=O)O)cc1
Standard InChI: InChI=1S/C28H38N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-17-26(31)30-25-16-14-13-15-24(25)27(32)29-23-20-18-22(19-21-23)28(33)34/h13-16,18-21H,2-12,17H2,1H3,(H,29,32)(H,30,31)(H,33,34)
Standard InChI Key: QNQGNDLLODMEJG-UHFFFAOYSA-N
Associated Targets(Human)
A549 127892 Activities
HT-29 80576 Activities
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Hep 3B2 2332 Activities
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MDA-MB-231 73002 Activities
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HeLa 62764 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 466.62 | Molecular Weight (Monoisotopic): 466.2832 | AlogP: 7.28 | #Rotatable Bonds: 16 |
| Polar Surface Area: 95.50 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.15 | CX Basic pKa: | CX LogP: 7.55 | CX LogD: 4.49 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.23 | Np Likeness Score: -0.78 |
References
| 1. Huang M, Huang J, Zheng Y, Sun Q.. (2019) Histone acetyltransferase inhibitors: An overview in synthesis, structure-activity relationship and molecular mechanism., 178 [PMID:31195169] [10.1016/j.ejmech.2019.05.078] |
Source
Source(1):