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ID: ALA1766130
Max Phase: Preclinical
Molecular Formula: C23H23NO5S
Molecular Weight: 425.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc([C@@H]2C(c3cccs3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1
Standard InChI: InChI=1S/C23H23NO5S/c1-26-16-9-7-14(8-10-16)21-20(19-6-5-11-30-19)23(25)24(21)15-12-17(27-2)22(29-4)18(13-15)28-3/h5-13,20-21H,1-4H3/t20?,21-/m1/s1
Standard InChI Key: UBXLUMZFFJRGAV-BPGUCPLFSA-N
Associated Targets(Human)
EKVX 44102 Activities
K562 73714 Activities
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MCF7 126967 Activities
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MDA-MB-231 73002 Activities
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SN12C 47755 Activities
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RXF 393 41971 Activities
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SK-OV-3 52876 Activities
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OVCAR-8 47708 Activities
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UACC-62 47335 Activities
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UACC-257 46019 Activities
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SK-MEL-5 47095 Activities
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U-251 51189 Activities
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SNB-75 44215 Activities
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SNB-19 46794 Activities
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KM12 47707 Activities
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NCI-H522 44358 Activities
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RPMI-8226 44974 Activities
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MOLT-4 49676 Activities
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MDA-MB-435 38290 Activities
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NCI/ADR-RES 33767 Activities
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PC-3 62116 Activities
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786-0 47912 Activities
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IGROV-1 47897 Activities
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SK-MEL-2 46422 Activities
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M14 47487 Activities
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HCC 2998 41480 Activities
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HOP-92 41141 Activities
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HOP-62 47048 Activities
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A549 127892 Activities
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HL-60(TB) 4309 Activities
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CCRF-CEM 65223 Activities
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UO-31 46270 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: 425.51 | Molecular Weight (Monoisotopic): 425.1297 | AlogP: 4.65 | #Rotatable Bonds: 7 |
| Polar Surface Area: 57.23 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.76 | CX LogD: 3.76 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.52 | Np Likeness Score: -0.58 |
References
| 1. O'Boyle NM, Greene LM, Bergin O, Fichet JB, McCabe T, Lloyd DG, Zisterer DM, Meegan MJ.. (2011) Synthesis, evaluation and structural studies of antiproliferative tubulin-targeting azetidin-2-ones., 19 (7): [PMID:21397510] [10.1016/j.bmc.2011.02.022] |
Source
Source(1):