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ID: ALA3134131
Max Phase: Preclinical
Molecular Formula: C21H33N3
Molecular Weight: 327.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1cc(N2CCC(N3CCCC3)CC2)ccc1CCN1CCCC1
Standard InChI: InChI=1S/C21H33N3/c1-2-13-22(12-1)16-9-19-5-7-20(8-6-19)24-17-10-21(11-18-24)23-14-3-4-15-23/h5-8,21H,1-4,9-18H2
Standard InChI Key: JPTZZWFKOIEDMU-UHFFFAOYSA-N
Associated Targets(Human)
L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)
L3MBTL3 Tchem Lethal(3)malignant brain tumor-like protein 3 (224 Activities)
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PHF23 Tbio PHD finger protein 23 (81 Activities)
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KDM5A Tchem Lysine-specific demethylase 5A (893 Activities)
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UHRF1 Tbio E3 ubiquitin-protein ligase UHRF1 (160 Activities)
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CBX7 Tchem Chromobox protein homolog 7 (354 Activities)
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TP53BP1 Tbio Tumor suppressor p53-binding protein 1 (103 Activities)
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MBTD1 Tbio MBT domain-containing protein 1 (145 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: 327.52 | Molecular Weight (Monoisotopic): 327.2674 | AlogP: 3.39 | #Rotatable Bonds: 5 |
| Polar Surface Area: 9.72 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.27 | CX LogP: 3.15 | CX LogD: -1.85 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.82 | Np Likeness Score: -1.17 |
References
| 1. Camerino MA, Zhong N, Dong A, Dickson BM, James LI, Baughman BM, Norris JL, Kireev DB, Janzen WP, Arrowsmith CH, Frye SV.. (2013) The structure-activity relationships of L3MBTL3 inhibitors: flexibility of the dimer interface., 4 (11): [PMID:24466405] [10.1039/c3md00197k] |
Source
Source(1):