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ID: ALA5280605
Max Phase: Preclinical
Molecular Formula: C24H27N3O3
Molecular Weight: 405.50
Associated Items:
Representations
Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)c(C)c2)c2cc(C)[nH]c2c1=O
Standard InChI: InChI=1S/C24H27N3O3/c1-4-5-8-27-15-21(20-14-17(3)25-22(20)24(27)29)18-6-7-19(16(2)13-18)23(28)26-9-11-30-12-10-26/h4-7,13-15,25H,8-12H2,1-3H3/b5-4+
Standard InChI Key: WHKOQEHRVJBOCH-SNAWJCMRSA-N
Associated Targets(Human)
Bromodomain-containing protein 9 684 Activities
Bromodomain-containing protein 4 13122 Activities
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Cat eye syndrome critical region protein 2 340 Activities
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Transcription initiation factor TFIID subunit 1 441 Activities
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Molecule Features
| 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 |
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: 405.50 | Molecular Weight (Monoisotopic): 405.2052 | AlogP: 3.66 | #Rotatable Bonds: 4 |
| Polar Surface Area: 67.33 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.85 | CX Basic pKa: | CX LogP: 2.89 | CX LogD: 2.89 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.67 | Np Likeness Score: -1.00 |
References
| 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] |
Source
Source(1):