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ID: ALA2000269
Max Phase: Preclinical
Molecular Formula: C21H21Cl2NO5
Molecular Weight: 401.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H](O)C1.Cl
Standard InChI: InChI=1S/C21H20ClNO5.ClH/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22;/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3;1H/t12-,17+;/m1./s1
Standard InChI Key: LGMSNQNWOCSPIK-KELGLJHESA-N
Associated Targets(Human)
MDA-N 28205 Activities
SN12C 47755 Activities
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HL-60 67320 Activities
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DU-145 51482 Activities
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Malme-3M 44254 Activities
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A498 42825 Activities
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MOLT-4 49676 Activities
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HOP-62 47048 Activities
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NCI/ADR-RES 33767 Activities
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U-251 51189 Activities
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SNB-19 46794 Activities
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DMS-273 14108 Activities
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MDA-MB-231 73002 Activities
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SR 39847 Activities
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M19-MEL 15326 Activities
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NCI-H322M 45589 Activities
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RPMI-8226 44974 Activities
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BT-549 31254 Activities
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LXFL 529 14112 Activities
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CCRF-CEM 65223 Activities
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SK-MEL-28 48833 Activities
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COLO 205 50209 Activities
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RXF 393 41971 Activities
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HOP-18 11577 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: 401.85 | Molecular Weight (Monoisotopic): 401.1030 | AlogP: 3.30 | #Rotatable Bonds: 2 |
| Polar Surface Area: 94.14 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.67 | CX Basic pKa: 7.31 | CX LogP: 2.44 | CX LogD: 2.34 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.61 | Np Likeness Score: 0.84 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):