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ID: ALA230739
Max Phase: Preclinical
Molecular Formula: C18H17NO4
Molecular Weight: 311.34
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 6-(3',4',5'-Trimethoxybenzoyl)Indole
Synonyms from Alternative Forms(1):
Canonical SMILES: COc1cc(C(=O)c2ccc3cc[nH]c3c2)cc(OC)c1OC
Standard InChI: InChI=1S/C18H17NO4/c1-21-15-9-13(10-16(22-2)18(15)23-3)17(20)12-5-4-11-6-7-19-14(11)8-12/h4-10,19H,1-3H3
Standard InChI Key: XSDUVZZWPWWEBV-UHFFFAOYSA-N
Associated Targets(Human)
KB 17409 Activities
NCI-H460 60772 Activities
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HT-29 80576 Activities
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TSGH 45 Activities
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MKN-45 2102 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
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Mechanisms of Action
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Properties
| Molecular Weight: 311.34 | Molecular Weight (Monoisotopic): 311.1158 | AlogP: 3.42 | #Rotatable Bonds: 5 |
| Polar Surface Area: 60.55 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.06 | CX LogD: 3.06 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.73 | Np Likeness Score: -0.07 |
References
| 1. Liou JP, Wu CY, Hsieh HP, Chang CY, Chen CM, Kuo CC, Chang JY.. (2007) 4- and 5-aroylindoles as novel classes of potent antitubulin agents., 50 (18): [PMID:17685504] [10.1021/jm070557q] |
Source
Source(1):