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ID: ALA4557343
Max Phase: Preclinical
Molecular Formula: C30H42N2O4
Molecular Weight: 494.68
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCC(=O)Nc1ccccc1C(=O)Nc1ccc(C(=O)O)cc1
Standard InChI: InChI=1S/C30H42N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-28(33)32-27-18-16-15-17-26(27)29(34)31-25-22-20-24(21-23-25)30(35)36/h15-18,20-23H,2-14,19H2,1H3,(H,31,34)(H,32,33)(H,35,36)
Standard InChI Key: OTLYXTPUNIXPPF-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: 494.68 | Molecular Weight (Monoisotopic): 494.3145 | AlogP: 8.06 | #Rotatable Bonds: 18 |
| 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: 8.44 | CX LogD: 5.38 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.18 | Np Likeness Score: -0.74 |
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):