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ID: ALA116694
Max Phase: Preclinical
Molecular Formula: C17H23ClFN7O3
Molecular Weight: 391.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Cn1cc(NC(=O)c2cc(NC(=O)CF)cn2C)cc1C(=O)NCCC(=N)N
Standard InChI: InChI=1S/C17H22FN7O3.ClH/c1-24-9-11(6-12(24)16(27)21-4-3-14(19)20)23-17(28)13-5-10(8-25(13)2)22-15(26)7-18;/h5-6,8-9H,3-4,7H2,1-2H3,(H3,19,20)(H,21,27)(H,22,26)(H,23,28);1H
Standard InChI Key: MWLCXCQAAAEEJO-UHFFFAOYSA-N
Associated Targets(Human)
MOLT-4F 93 Activities
Raji 5516 Activities
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NAMALVA 207 Activities
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Associated Targets(non-human)
L1210 27553 Activities
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FM3A 1296 Activities
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P388 20296 Activities
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Human alphaherpesvirus 1 11089 Activities
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Human alphaherpesvirus 2 4932 Activities
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Vaccinia virus 4609 Activities
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Vesicular stomatitis virus 4460 Activities
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Human rhinovirus 1A 153 Activities
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rhinovirus A9 11 Activities
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unidentified influenza virus 265 Activities
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Mammalian orthoreovirus 1 1523 Activities
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Sindbis virus 1599 Activities
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Coxsackievirus B4 2249 Activities
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Semliki Forest virus 705 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: 391.41 | Molecular Weight (Monoisotopic): 391.1768 | AlogP: 0.58 | #Rotatable Bonds: 8 |
| Polar Surface Area: 147.03 | Molecular Species: BASE | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.87 | CX Basic pKa: 12.27 | CX LogP: -1.69 | CX LogD: -3.54 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.33 | Np Likeness Score: -0.81 |
References
| 1. Krowicki K, Balzarini J, De Clercq E, Newman RA, Lown JW.. (1988) Novel DNA groove binding alkylators: design, synthesis, and biological evaluation., 31 (2): [PMID:2828620] [10.1021/jm00397a012] |
Source
Source(1):