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ID: ALA4800073
Max Phase: Preclinical
Molecular Formula: C23H23N5O
Molecular Weight: 385.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H]1CCCN1Cc1nc2cc(NC(=O)c3ccc4cnccc4c3)ccc2[nH]1
Standard InChI: InChI=1S/C23H23N5O/c1-15-3-2-10-28(15)14-22-26-20-7-6-19(12-21(20)27-22)25-23(29)17-4-5-18-13-24-9-8-16(18)11-17/h4-9,11-13,15H,2-3,10,14H2,1H3,(H,25,29)(H,26,27)/t15-/m0/s1
Standard InChI Key: ZRTFTZCKJUNZIU-HNNXBMFYSA-N
Associated Targets(Human)
HEK-293T 167025 Activities
U2OS 164939 Activities
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Fibroblast 163371 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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Serine/threonine-protein kinase Aurora-A 10240 Activities
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Bromodomain-containing protein 4 13122 Activities
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Peregrin 2217 Activities
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Cyclin-dependent kinase 2 9050 Activities
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Casein kinase I delta 4546 Activities
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Fibroblast growth factor receptor 3 7811 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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MAP kinase ERK2 25055 Activities
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Transcription intermediary factor 1-alpha 2087 Activities
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Protein ENL 186 Activities
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Protein AF-9 111 Activities
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Acetylcholinesterase 18204 Activities
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Cat eye syndrome critical region protein 2 340 Activities
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Histamine H3 receptor 10389 Activities
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Muscarinic acetylcholine receptor M2 10671 Activities
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Norepinephrine transporter 10102 Activities
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Serine/threonine-protein kinase PIM1 9629 Activities
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Tribbles homolog 2 11 Activities
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YEATS domain-containing protein 2 12 Activities
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YEATS domain-containing protein 4 12 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: Yes | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 385.47 | Molecular Weight (Monoisotopic): 385.1903 | AlogP: 4.35 | #Rotatable Bonds: 4 |
| Polar Surface Area: 73.91 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.50 | CX Basic pKa: 7.57 | CX LogP: 2.96 | CX LogD: 2.56 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.55 | Np Likeness Score: -1.80 |
References
| 1. (2021) EUbOPEN Chemogenomics Library wave 1, [10.6019/CHEMBL4689842] |
| 2. EUbOPEN. (2022) EUbOPEN Chemogenomics Library wave 2 - DSF, [10.6019/CHEMBL5060014] |
| 3. EUbOPEN. (2023) Affinity On-target Cellular Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5210121] |
| 4. EUbOPEN. (2023) Affinity Biochemical Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5210307] |
| 5. EUbOPEN. (2023) Selectivity Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5212743] |
Source
Source(2):