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ID: ALA3590408
Max Phase: Preclinical
Molecular Formula: C27H35N5O4S
Molecular Weight: 525.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cncc(-c2cnc(N[C@@H]3CCN(C)C[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
Standard InChI: InChI=1S/C27H35N5O4S/c1-17-10-20(13-28-12-17)22-14-29-26(25-21(22)11-18(2)27(33)31-25)30-23-4-7-32(3)15-24(23)36-16-19-5-8-37(34,35)9-6-19/h10-14,19,23-24H,4-9,15-16H2,1-3H3,(H,29,30)(H,31,33)/t23-,24-/m1/s1
Standard InChI Key: BTTCKSLDCMBUAH-DNQXCXABSA-N
Associated Targets(Human)
ATAD2 Tchem ATPase family AAA domain-containing protein 2 (598 Activities)
BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)
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ATAD2B Tchem ATPase family AAA domain-containing protein 2B (90 Activities)
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TAF1 Tchem Transcription initiation factor TFIID subunit 1 (441 Activities)
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TAF1L Tchem Transcription initiation factor TFIID subunit 1-like (141 Activities)
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BRPF1 Tchem Peregrin (2217 Activities)
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BRD1 Tchem Bromodomain-containing protein 1 (256 Activities)
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BRPF3 Tchem Bromodomain and PHD finger-containing protein 3 (154 Activities)
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CECR2 Tchem Cat eye syndrome critical region protein 2 (340 Activities)
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BAZ1B Tbio Tyrosine-protein kinase BAZ1B (16 Activities)
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BAZ2A Tchem Bromodomain adjacent to zinc finger domain protein 2A (266 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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BPTF Tchem Nucleosome-remodeling factor subunit BPTF (194 Activities)
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BRD2 Tchem Bromodomain-containing protein 2 (1296 Activities)
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BRD3 Tchem Bromodomain-containing protein 3 (1086 Activities)
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BRD7 Tchem Bromodomain-containing protein 7 (146 Activities)
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BRD9 Tchem Bromodomain-containing protein 9 (684 Activities)
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KAT2A Tchem Histone acetyltransferase GCN5 (14285 Activities)
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KAT2B Tchem Histone acetyltransferase PCAF (884 Activities)
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PBRM1 Tchem Protein polybromo-1 (712 Activities)
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SMARCA4 Tchem Transcription activator BRG1 (263 Activities)
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BRDT Tchem Bromodomain testis-specific protein (576 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: 525.68 | Molecular Weight (Monoisotopic): 525.2410 | AlogP: 2.93 | #Rotatable Bonds: 6 |
| Polar Surface Area: 117.28 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.91 | CX Basic pKa: 6.70 | CX LogP: 1.07 | CX LogD: 0.99 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.50 | Np Likeness Score: -0.79 |
References
| 1. Bamborough P, Chung CW, Furze RC, Grandi P, Michon AM, Sheppard RJ, Barnett H, Diallo H, Dixon DP, Douault C, Jones EJ, Karamshi B, Mitchell DJ, Prinjha RK, Rau C, Watson RJ, Werner T, Demont EH.. (2015) Structure-Based Optimization of Naphthyridones into Potent ATAD2 Bromodomain Inhibitors., 58 (15): [PMID:26230603] [10.1021/acs.jmedchem.5b00773] |
Source
Source(1):