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ID: ALA4103392
Max Phase: Preclinical
Molecular Formula: C24H22N4O6
Molecular Weight: 462.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(Oc4ccc(C(=O)NO)cn4)c(C)c3)nc2c1
Standard InChI: InChI=1S/C24H22N4O6/c1-12-7-15(8-13(2)21(12)34-19-6-5-14(11-25-19)23(29)28-31)22-26-17-9-16(32-3)10-18(33-4)20(17)24(30)27-22/h5-11,31H,1-4H3,(H,28,29)(H,26,27,30)
Standard InChI Key: OORAEKOJXHBVJP-UHFFFAOYSA-N
Associated Targets(Human)
Bromodomain-containing protein 4 13122 Activities
Histone deacetylase 1 10854 Activities
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MV4-11 7307 Activities
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OCI-AML2 350 Activities
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OCI-AML-3 139 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: 462.46 | Molecular Weight (Monoisotopic): 462.1539 | AlogP: 3.53 | #Rotatable Bonds: 6 |
| Polar Surface Area: 135.66 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.80 | CX Basic pKa: 2.71 | CX LogP: 3.06 | CX LogD: 3.05 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.29 | Np Likeness Score: -0.82 |
References
| 1. Shao M, He L, Zheng L, Huang L, Zhou Y, Wang T, Chen Y, Shen M, Wang F, Yang Z, Chen L.. (2017) Structure-based design, synthesis and in vitro antiproliferative effects studies of novel dual BRD4/HDAC inhibitors., 27 (17): [PMID:28765013] [10.1016/j.bmcl.2017.07.054] |
Source
Source(1):