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ID: ALA4780530
Max Phase: Preclinical
Molecular Formula: C23H21ClN6
Molecular Weight: 416.92
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1nnc2n1-c1ccc(-c3ccc(N)nc3)cc1N(c1ccc(Cl)cc1)C[C@H]2C
Standard InChI: InChI=1S/C23H21ClN6/c1-14-13-29(19-7-5-18(24)6-8-19)21-11-16(17-4-10-22(25)26-12-17)3-9-20(21)30-15(2)27-28-23(14)30/h3-12,14H,13H2,1-2H3,(H2,25,26)/t14-/m1/s1
Standard InChI Key: SBRJLPKKZHHGCO-CQSZACIVSA-N
Associated Targets(Human)
BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)
CREBBP Tchem CREB-binding protein (1602 Activities)
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BRPF1 Tchem Peregrin (2217 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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BRDT Tchem Bromodomain testis-specific protein (576 Activities)
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ATAD2 Tchem ATPase family AAA domain-containing protein 2 (598 Activities)
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BRD9 Tchem Bromodomain-containing protein 9 (684 Activities)
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BRPF3 Tchem Bromodomain and PHD finger-containing protein 3 (154 Activities)
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SMARCA4 Tchem Transcription activator BRG1 (263 Activities)
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BPTF Tchem Nucleosome-remodeling factor subunit BPTF (194 Activities)
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BRD1 Tchem Bromodomain-containing protein 1 (256 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: 416.92 | Molecular Weight (Monoisotopic): 416.1516 | AlogP: 5.13 | #Rotatable Bonds: 2 |
| Polar Surface Area: 72.86 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.35 | CX LogP: 3.97 | CX LogD: 3.93 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.49 | Np Likeness Score: -0.86 |
References
| 1. Taylor AM,Vaswani RG,Gehling VS,Hewitt MC,Leblanc Y,Audia JE,Bellon S,Cummings RT,Côté A,Harmange JC,Jayaram H,Joshi S,Lora JM,Mertz JA,Neiss A,Pardo E,Nasveschuk CG,Poy F,Sandy P,Setser JW,Sims RJ,Tang Y,Albrecht BK. (2016) Discovery of Benzotriazolo[4,3-d][1,4]diazepines as Orally Active Inhibitors of BET Bromodomains., 7 (2.0): [PMID:26985289] [10.1021/ml500411h] |
Source
Source(1):