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ID: ALA116032
Max Phase: Preclinical
Molecular Formula: C17H21Cl4N7O3
Molecular Weight: 476.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Cn1cc(NC(=O)c2cc(NC(=O)C(Cl)(Cl)Cl)cn2C)cc1C(=O)NCCC(=N)N
Standard InChI: InChI=1S/C17H20Cl3N7O3.ClH/c1-26-7-9(5-11(26)14(28)23-4-3-13(21)22)24-15(29)12-6-10(8-27(12)2)25-16(30)17(18,19)20;/h5-8H,3-4H2,1-2H3,(H3,21,22)(H,23,28)(H,24,29)(H,25,30);1H
Standard InChI Key: QTIRYPVJBNVXRR-UHFFFAOYSA-N
Associated Targets(Human)
MOLT-4F 93 Activities
Raji 5516 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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Coxsackievirus B4 2249 Activities
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Poliovirus 1 1274 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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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: 476.75 | Molecular Weight (Monoisotopic): 475.0693 | AlogP: 1.98 | #Rotatable Bonds: 7 |
| 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: 11.91 | CX Basic pKa: 12.67 | CX LogP: -0.12 | CX LogD: -1.86 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.24 | Np Likeness Score: -0.79 |
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):