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ID: ALA5205457
Max Phase: Preclinical
Molecular Formula: C22H20N4O
Molecular Weight: 356.43
Associated Items:
Representations
Canonical SMILES: CN1C=C(c2ccc3ccn(Cc4ccccn4)c3c2)C2C=CNC2C1=O
Standard InChI: InChI=1S/C22H20N4O/c1-25-14-19(18-7-10-24-21(18)22(25)27)16-6-5-15-8-11-26(20(15)12-16)13-17-4-2-3-9-23-17/h2-12,14,18,21,24H,13H2,1H3
Standard InChI Key: RUUNUTOBMVHUHT-UHFFFAOYSA-N
Associated Targets(Human)
BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)
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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BRPF3 Tchem Bromodomain and PHD finger-containing protein 3 (154 Activities)
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BRD1 Tchem Bromodomain-containing protein 1 (256 Activities)
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Associated Targets(non-human)
Mus musculus (284745 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
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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: 356.43 | Molecular Weight (Monoisotopic): 356.1637 | AlogP: 3.00 | #Rotatable Bonds: 3 |
| Polar Surface Area: 50.16 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.84 | CX LogP: 1.89 | CX LogD: 1.31 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.78 | Np Likeness Score: -0.79 |
References
| 1. Tao S, Tao S, Guo F, Zhang L, Zhao L, Fu P, Ma L.. (2022) Discovery of indol-6-yl-pyrrolo[2,3-c]pyridin-7-one derivatives as bromodomain-containing protein 4 (BRD4) inhibitors for the treatment of kidney fibrosis., 231 [PMID:35149305] [10.1016/j.ejmech.2022.114153] |
Source
Source(1):