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ID: ALA4538421
Max Phase: Preclinical
Molecular Formula: C22H23ClN2O4
Molecular Weight: 414.89
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(N(C)c2cc(=O)oc3ccccc23)cc1NC(=O)CCCCCl
Standard InChI: InChI=1S/C22H23ClN2O4/c1-25(18-14-22(27)29-19-8-4-3-7-16(18)19)15-10-11-20(28-2)17(13-15)24-21(26)9-5-6-12-23/h3-4,7-8,10-11,13-14H,5-6,9,12H2,1-2H3,(H,24,26)
Standard InChI Key: LJJRMWULISLLCN-UHFFFAOYSA-N
Associated Targets(Human)
SK-OV-3 52876 Activities
HCT-116 91556 Activities
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HepG2 196354 Activities
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HCT-8 3484 Activities
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NCI-H358 882 Activities
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NCI-H460 60772 Activities
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SK-HEP1 1155 Activities
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Bel-7402 4577 Activities
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MCF7 126967 Activities
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ZR-75-1 953 Activities
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A2780S 286 Activities
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DU-145 51482 Activities
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Tubulin 5180 Activities
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A2780/Taxol 198 Activities
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NCI/ADR-RES 33767 Activities
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Tubulin beta 167 Activities
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HUVEC 11049 Activities
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Associated Targets(non-human)
Tubulin 1327 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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
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Properties
| Molecular Weight: 414.89 | Molecular Weight (Monoisotopic): 414.1346 | AlogP: 4.92 | #Rotatable Bonds: 8 |
| Polar Surface Area: 71.78 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.39 | CX Basic pKa: | CX LogP: 3.69 | CX LogD: 3.69 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.32 | Np Likeness Score: -0.66 |
References
| 1. Cao D, Liu Y, Yan W, Wang C, Bai P, Wang T, Tang M, Wang X, Yang Z, Ma B, Ma L, Lei L, Wang F, Xu B, Zhou Y, Yang T, Chen L.. (2016) Design, Synthesis, and Evaluation of in Vitro and in Vivo Anticancer Activity of 4-Substituted Coumarins: A Novel Class of Potent Tubulin Polymerization Inhibitors., 59 (12): [PMID:27213819] [10.1021/acs.jmedchem.6b00158] |
Source
Source(1):