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ID: ALA2002951
Max Phase: Preclinical
Molecular Formula: C20H23ClN4O2
Molecular Weight: 350.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCNc1ccc2ncn3c4ccc(O)cc4c(=O)c1c23.Cl
Standard InChI: InChI=1S/C20H22N4O2.ClH/c1-3-23(4-2)10-9-21-15-6-7-16-19-18(15)20(26)14-11-13(25)5-8-17(14)24(19)12-22-16;/h5-8,11-12,21,25H,3-4,9-10H2,1-2H3;1H
Standard InChI Key: HXAQGSRFKAXSNB-UHFFFAOYSA-N
Associated Targets(Human)
MDA-N 28205 Activities
SN12C 47755 Activities
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ACHN 49357 Activities
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Malme-3M 44254 Activities
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K562 73714 Activities
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MOLT-4 49676 Activities
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HOP-62 47048 Activities
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U-251 51189 Activities
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NCI/ADR-RES 33767 Activities
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SNB-19 46794 Activities
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DMS-273 14108 Activities
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SR 39847 Activities
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MDA-MB-231 73002 Activities
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SW-620 52400 Activities
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M14 47487 Activities
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KM12 47707 Activities
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RPMI-8226 44974 Activities
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LXFL 529 14112 Activities
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PC-3 62116 Activities
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UACC-257 46019 Activities
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COLO 205 50209 Activities
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HOP-18 11577 Activities
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UDP-glucuronosyltransferase 1-10 257 Activities
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UDP-glucuronosyltransferase 2B4 139 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: 350.42 | Molecular Weight (Monoisotopic): 350.1743 | AlogP: 2.90 | #Rotatable Bonds: 6 |
| Polar Surface Area: 69.87 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.64 | CX Basic pKa: 8.62 | CX LogP: 2.92 | CX LogD: 1.89 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.52 | Np Likeness Score: -0.65 |
References
| 1. PubChem BioAssay data set, |
| 2. Pawlowska M, Chu R, Fedejko-Kap B, Augustin E, Mazerska Z, Radominska-Pandya A, Chambers TC.. (2013) Metabolic transformation of antitumor acridinone C-1305 but not C-1311 via selective cellular expression of UGT1A10 increases cytotoxic response: implications for clinical use., 41 (2): [PMID:23160818] [10.1124/dmd.112.047811] |
Source
Source(2):