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ID: ALA4203051
Max Phase: Preclinical
Molecular Formula: C15H13N5O2
Molecular Weight: 295.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2C1CCC(=O)c2cccc(O)c21
Standard InChI: InChI=1S/C15H13N5O2/c16-14-13-15(18-6-17-14)20(7-19-13)9-4-5-10(21)8-2-1-3-11(22)12(8)9/h1-3,6-7,9,22H,4-5H2,(H2,16,17,18)
Standard InChI Key: CHJWIAXGPZSZCM-UHFFFAOYSA-N
Associated Targets(Human)
NCI-H1650 1118 Activities
A2780 11979 Activities
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BGC-823 3035 Activities
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HepG2 196354 Activities
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HCT-116 91556 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: 295.30 | Molecular Weight (Monoisotopic): 295.1069 | AlogP: 1.68 | #Rotatable Bonds: 1 |
| Polar Surface Area: 106.92 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.55 | CX Basic pKa: 4.11 | CX LogP: 0.96 | CX LogD: 0.93 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.71 | Np Likeness Score: 0.41 |
References
| 1. Li Q, Deng AJ, Li L, Wu LQ, Ji M, Zhang HJ, Li ZH, Ma L, Zhang ZH, Chen XG, Qin HL.. (2017) Azacyclo-indoles and Phenolics from the Flowers of Juglans regia., 80 (8): [PMID:28737396] [10.1021/acs.jnatprod.6b00887] |
Source
Source(1):