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ID: ALA249843
Max Phase: Preclinical
Molecular Formula: C15H21N3O
Molecular Weight: 259.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(N[C@@H](C)CCCN)c2ncccc2c1
Standard InChI: InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3/t11-/m0/s1
Standard InChI Key: INDBQLZJXZLFIT-NSHDSACASA-N
Associated Targets(Human)
Homo sapiens (32628 Activities)
LMNA Tbio Prelamin-A/C (36751 Activities)
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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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HIF1A Tchem Hypoxia-inducible factor 1 alpha (6027 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
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CASP1 Tchem Caspase-1 (6235 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
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HSPA5 Tchem 78 kDa glucose-regulated protein (3319 Activities)
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GMNN Tbio Geminin (128009 Activities)
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Associated Targets(non-human)
fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
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Plasmodium falciparum (966862 Activities)
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Pmp22 Peripheral myelin protein 22 (1279 Activities)
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Molecule Features
| Natural Product: Yes | 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: 259.35 | Molecular Weight (Monoisotopic): 259.1685 | AlogP: 2.78 | #Rotatable Bonds: 6 |
| Polar Surface Area: 60.17 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.20 | CX LogP: 1.64 | CX LogD: -0.96 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.84 | Np Likeness Score: -0.43 |
References
| 1. Moda TL, Montanari CA, Andricopulo AD.. (2007) Hologram QSAR model for the prediction of human oral bioavailability., 15 (24): [PMID:17870541] [10.1016/j.bmc.2007.08.060] |
| 2. PubChem BioAssay data set, |
Source
Source(2):