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ID: ALA2325418
Max Phase: Preclinical
Molecular Formula: C25H27NO2
Molecular Weight: 373.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(CCC(N)C(=O)O)(c2ccccc2)c2ccccc2)cc1C
Standard InChI: InChI=1S/C25H27NO2/c1-18-13-14-22(17-19(18)2)25(16-15-23(26)24(27)28,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,17,23H,15-16,26H2,1-2H3,(H,27,28)
Standard InChI Key: RXRRTVLGWNBXDX-UHFFFAOYSA-N
Associated Targets(Human)
Kinesin-like protein 1 1720 Activities
Liver microsomes 16955 Activities
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Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 1A2 26471 Activities
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HERG 29587 Activities
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Plasma 7708 Activities
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Hepatocyte 2737 Activities
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NCI-H1299 3248 Activities
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BXPC-3 2997 Activities
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PC-3 62116 Activities
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LNCaP 8286 Activities
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K562 73714 Activities
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Kinesin-like protein KIF9 3 Activities
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Kinesin-like protein KIF7 5 Activities
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Kinesin-1 heavy chain 22 Activities
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Kinesin heavy chain isoform 5A 48 Activities
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Kinesin-like protein KIF3B 36 Activities
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Kinesin-like protein KIF20A 148 Activities
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Kinesin-like protein KIF20B 32 Activities
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HCT-116 91556 Activities
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Associated Targets(non-human)
Liver 8163 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
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Properties
| Molecular Weight: 373.50 | Molecular Weight (Monoisotopic): 373.2042 | AlogP: 4.83 | #Rotatable Bonds: 7 |
| Polar Surface Area: 63.32 | Molecular Species: ZWITTERION | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.48 | CX Basic pKa: 9.52 | CX LogP: 3.59 | CX LogD: 3.58 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.58 | Np Likeness Score: -0.03 |
References
| 1. Good JA, Wang F, Rath O, Kaan HY, Talapatra SK, Podgórski D, MacKay SP, Kozielski F.. (2013) Optimized S-trityl-L-cysteine-based inhibitors of kinesin spindle protein with potent in vivo antitumor activity in lung cancer xenograft models., 56 (5): [PMID:23394180] [10.1021/jm3014597] |
Source
Source(1):