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ID: ALA5282240
Max Phase: Preclinical
Molecular Formula: C21H24N2O3
Molecular Weight: 352.43
Associated Items:
ID: ALA5282240
Max Phase: Preclinical
Molecular Formula: C21H24N2O3
Molecular Weight: 352.43
Associated Items:
Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
Standard InChI: InChI=1S/C21H24N2O3/c1-5-6-11-23-13-17(16-9-10-22-19(16)20(23)24)15-8-7-14(21(2,3)25)12-18(15)26-4/h5-10,12-13,22,25H,11H2,1-4H3/b6-5+
Standard InChI Key: GVJYOLRRZZUUOE-AATRIKPKSA-N
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: | 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: 352.43 | Molecular Weight (Monoisotopic): 352.1787 | AlogP: 3.81 | #Rotatable Bonds: 5 |
Polar Surface Area: 67.25 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 12.54 | CX Basic pKa: | CX LogP: 2.87 | CX LogD: 2.87 |
Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.69 | Np Likeness Score: 0.27 |
1. Crawford TD, Vartanian S, Côté A, Bellon S, Duplessis M, Flynn EM, Hewitt M, Huang HR, Kiefer JR, Murray J, Nasveschuk CG, Pardo E, Romero FA, Sandy P, Tang Y, Taylor AM, Tsui V, Wang J, Wang S, Zawadzke L, Albrecht BK, Magnuson SR, Cochran AG, Stokoe D.. (2017) Inhibition of bromodomain-containing protein 9 for the prevention of epigenetically-defined drug resistance., 27 (15): [PMID:28606761] [10.1016/j.bmcl.2017.05.063] |
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