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ID: ALA5190568
Max Phase: Preclinical
Molecular Formula: C22H23N3O3S
Molecular Weight: 409.51
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3ccc(C)nc3)ccc2C)cc1
Standard InChI: InChI=1S/C22H23N3O3S/c1-15-4-10-20(11-5-15)29(27,28)25-21-12-19(9-6-16(21)2)22(26)24-14-18-8-7-17(3)23-13-18/h4-13,25H,14H2,1-3H3,(H,24,26)
Standard InChI Key: ZKRBQBKMMRYJKN-UHFFFAOYSA-N
Associated Targets(Human)
DU-145 51482 Activities
Tubulin 5180 Activities
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A549 127892 Activities
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NCI-H1299 3248 Activities
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NCI-H460 60772 Activities
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NCI-H1437 152 Activities
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BGC-823 3035 Activities
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HGC-27 1452 Activities
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MCF7 126967 Activities
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MDA-MB-231 73002 Activities
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HepG2 196354 Activities
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HCT-116 91556 Activities
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HCT-8 3484 Activities
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SW1990 722 Activities
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HUVEC 11049 Activities
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MCF7R 214 Activities
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HERG 29587 Activities
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Sodium channel protein type V alpha subunit 3462 Activities
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L-type calcium channel alpha-1c/beta-2/alpha2delta-1 14 Activities
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Associated Targets(non-human)
B16-F10 4610 Activities
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Vero 26788 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
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Mechanisms of Action
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Properties
| Molecular Weight: 409.51 | Molecular Weight (Monoisotopic): 409.1460 | AlogP: 3.74 | #Rotatable Bonds: 6 |
| Polar Surface Area: 88.16 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.94 | CX Basic pKa: 5.51 | CX LogP: 3.20 | CX LogD: 3.10 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.65 | Np Likeness Score: -2.02 |
References
| 1. Lin S, Du T, Zhang J, Wu D, Tian H, Zhang K, Jiang L, Lu D, Sheng L, Li Y, Ji M, Chen X, Xu H.. (2022) Optimization of Benzamide Derivatives as Potent and Orally Active Tubulin Inhibitors Targeting the Colchicine Binding Site., 65 (24.0): [PMID:36511661] [10.1021/acs.jmedchem.2c01208] |
Source
Source(1):