ID: ALA1192114
Chembl Id: CHEMBL1192114
Cas Number: 4425-23-4
PubChem CID: 78144
Max Phase: Preclinical
Molecular Formula: C13H14N2O
Molecular Weight: 214.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1c2ccccc2nc2n1CCCCC2
Standard InChI: InChI=1S/C13H14N2O/c16-13-10-6-3-4-7-11(10)14-12-8-2-1-5-9-15(12)13/h3-4,6-7H,1-2,5,8-9H2
Standard InChI Key: HTLIIBRHXAULMB-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 214.27 | Molecular Weight (Monoisotopic): 214.1106 | AlogP: 2.12 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 34.89 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.21 | CX LogP: 2.11 | CX LogD: 2.09 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.67 | Np Likeness Score: -1.10 |
| 1. PubChem BioAssay data set, |
| 2. Nepali K, Bande MS, Sapra S, Garg A, Kumar S, Sharma P, Goyal R, Satti NK, Suri OP, Dhar KL. (2012) Antitussive effects of azepino[2,1-b]quinazolones, 21 (7): [10.1007/s00044-011-9641-1] |
| 3. Bande M, Nepali K, Goyal R, Thakur V, Suri J, Budhiraja RD, Suri OP, Singh Bedi PM, Dhar KL. (2012) Evaluation of antiasthmatic activity of 7,8,9,10-tetrahydroazepino[2,1-b]quinazolin-12(6H)-one in combination with ambroxol in Guinea pigs, 21 (12): [10.1007/s00044-011-9961-1] |
| 4. Mahindroo N, Ahmed Z, Bhagat A, Lal Bedi K, Kant Khajuria R, Kumar Kapoor V, Lal Dhar K. (2005) Synthesis and Structure-Activity Relationships of Vasicine Analogues as Bronchodilatory Agents, 14 (6): [10.1007/s00044-006-0141-7] |
| 5. Bernhard Ellinger, Justus Dick, Vanessa Lage-Rupprecht, Bruce Schultz, Andrea Zaliani, Marcin Namysl, Stephan Gebel, Ole Pless, Jeanette Reinshagen, Christian Ebeling, Alexander Esser, Marc Jacobs, Carsten Claussen, and Martin Hofmann-Apitius. (2021) HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators, [10.6019/CHEMBL4808148] |
| 6. Sharma R, Chatterjee E, Mathew J, Sharma S, Rao NV, Pan CH, Lee SB, Dhingra A, Grewal AS, Liou JP, Guru SK, Nepali K.. (2022) Accommodation of ring C expanded deoxyvasicinone in the HDAC inhibitory pharmacophore culminates into a tractable anti-lung cancer agent and pH-responsive nanocarrier., 240 [PMID:35858522] [10.1016/j.ejmech.2022.114602] |
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