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ID: ALA12200
Max Phase: Preclinical
Molecular Formula: C8H11ClN4O4
Molecular Weight: 262.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=NN(CCCl)C(=O)NC1CCC(=O)NC1=O
Standard InChI: InChI=1S/C8H11ClN4O4/c9-3-4-13(12-17)8(16)10-5-1-2-6(14)11-7(5)15/h5H,1-4H2,(H,10,16)(H,11,14,15)
Standard InChI Key: KHWIRCOLWPNBJP-UHFFFAOYSA-N
Associated Targets(Human)
MDA-N 28205 Activities
SN12C 47755 Activities
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NCI-H23 49055 Activities
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UO-31 46270 Activities
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ACHN 49357 Activities
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HL-60 67320 Activities
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HOP-92 41141 Activities
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SF-539 44845 Activities
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DU-145 51482 Activities
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SK-MEL-5 47095 Activities
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Malme-3M 44254 Activities
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A498 42825 Activities
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MOLT-4 49676 Activities
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U-251 51189 Activities
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NCI/ADR-RES 33767 Activities
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OVCAR-8 47708 Activities
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SNB-19 46794 Activities
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DMS-273 14108 Activities
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MDA-MB-231 73002 Activities
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SR 39847 Activities
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SW-620 52400 Activities
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M19-MEL 15326 Activities
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TK-10 45540 Activities
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NCI-H522 44358 Activities
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M14 47487 Activities
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XF498 12972 Activities
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KM12 47707 Activities
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NCI-H322M 45589 Activities
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RPMI-8226 44974 Activities
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OVCAR-4 44535 Activities
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BT-549 31254 Activities
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LOX IMVI 44321 Activities
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SK-MEL-2 46422 Activities
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KM-20L2 14967 Activities
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HCC 2998 41480 Activities
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SNB-75 44215 Activities
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HCT-15 51914 Activities
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EKVX 44102 Activities
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MCF7 126967 Activities
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PC-3 62116 Activities
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DMS-114 15429 Activities
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T47D 39041 Activities
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SK-OV-3 52876 Activities
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NCI-H460 60772 Activities
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UACC-62 47335 Activities
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CAKI-1 44928 Activities
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MDA-MB-435 38290 Activities
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IGROV-1 47897 Activities
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UACC-257 46019 Activities
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786-0 47912 Activities
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SNB-78 14240 Activities
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CCRF-CEM 65223 Activities
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DLD-1 17511 Activities
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NCI-H226 44470 Activities
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SK-MEL-28 48833 Activities
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HT-29 80576 Activities
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COLO 205 50209 Activities
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RXF 393 41971 Activities
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SN12K1 1050 Activities
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HOP-18 11577 Activities
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Associated Targets(non-human)
L1210 27553 Activities
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Rattus norvegicus 775804 Activities
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Mus musculus 284745 Activities
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P388 20296 Activities
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P388/ADR 1216 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: 262.65 | Molecular Weight (Monoisotopic): 262.0469 | AlogP: -0.28 | #Rotatable Bonds: 4 |
| Polar Surface Area: 107.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.40 | CX Basic pKa: | CX LogP: -0.54 | CX LogD: -0.54 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.31 | Np Likeness Score: -0.18 |
References
| 1. Hansch C, Leo A, Schmidt C, Jow PY, Montgomery JA.. (1980) Antitumor structure-activity relations. Nitrosoureas vs. L-1210 leukemia., 23 (10): [PMID:7420354] [10.1021/jm00184a007] |
| 2. Johnston TP, Kussner CL, Carter RL, Frye JL, Lomax NR, Plowman J, Narayanan VL.. (1984) Studies on synthesis and anticancer activity of selected N-(2-fluoroethyl)-N-nitrosoureas., 27 (11): [PMID:6492072] [10.1021/jm00377a008] |
| 3. Weinkam RJ, Dolan ME.. (1983) An analysis of 1-(2-chloroethyl)-1-nitrosourea activity at the cellular level., 26 (11): [PMID:6226795] [10.1021/jm00365a022] |
| 4. Levin VA.. (1980) Relationship of octanol/water partition coefficient and molecular weight to rat brain capillary permeability., 23 (6): [PMID:7392035] [10.1021/jm00180a022] |
| 5. PubChem BioAssay data set, |
| 6. Montgomery JA, McCaleb GS, Johnston TP, Mayo JG, Laster WR.. (1977) Inhibition of solid tumors by nitrosoureas. 1. Lewis lung carcinoma., 20 (2): [PMID:836501] [10.1021/jm00212a020] |
Source
Source(2):