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ID: ALA326175
Max Phase: Preclinical
Molecular Formula: C19H26ClN7O3
Molecular Weight: 399.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Cn1cc(NC(=O)c2cc(NC(=O)C3CC3)cn2C)cc1C(=O)NCCC(=N)N
Standard InChI: InChI=1S/C19H25N7O3.ClH/c1-25-10-13(7-14(25)18(28)22-6-5-16(20)21)24-19(29)15-8-12(9-26(15)2)23-17(27)11-3-4-11;/h7-11H,3-6H2,1-2H3,(H3,20,21)(H,22,28)(H,23,27)(H,24,29);1H
Standard InChI Key: XZDLRJGXERFOPV-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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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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 399.46 | Molecular Weight (Monoisotopic): 399.2019 | AlogP: 1.02 | #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: 13.51 | CX Basic pKa: 12.52 | CX LogP: -0.65 | CX LogD: -2.83 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.33 | Np Likeness Score: -0.97 |
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):