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ID: ALA87769
Max Phase: Preclinical
Molecular Formula: C5H11ClN4O
Molecular Weight: 178.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC(=O)N(C)/N=N\CCCl
Standard InChI: InChI=1S/C5H11ClN4O/c1-7-5(11)10(2)9-8-4-3-6/h3-4H2,1-2H3,(H,7,11)/b9-8-
Standard InChI Key: CJLYVUNRUJYSGI-HJWRWDBZSA-N
Associated Targets(Human)
NCI-H23 (49055 Activities)
NCI-H125 (67 Activities)
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NCI-H322M (45589 Activities)
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NCI-H358 (882 Activities)
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NCI-H460 (60772 Activities)
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NCI-H520 (551 Activities)
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A-427 (643 Activities)
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A549 (127892 Activities)
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U-251 (51189 Activities)
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TE-671 (161 Activities)
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A 172 (535 Activities)
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MCF7 (126967 Activities)
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NCI/ADR-RES (33767 Activities)
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WiDr (1835 Activities)
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LOX IMVI (44321 Activities)
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SK-MEL-5 (47095 Activities)
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RPMI-7951 (420 Activities)
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Malme-3M (44254 Activities)
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A498 (42825 Activities)
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A704 (149 Activities)
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OVCAR-3 (48710 Activities)
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OVCAR-4 (44535 Activities)
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HOS-TE85 (154 Activities)
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A673 (619 Activities)
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CCD 19Lu (25 Activities)
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MAR BEL fibroblasts cell line (7 Activities)
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MX1 (889 Activities)
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Associated Targets(non-human)
P388 (20296 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: 178.62 | Molecular Weight (Monoisotopic): 178.0621 | AlogP: 0.86 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.06 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.59 | CX LogD: 0.59 |
| Aromatic Rings: 0 | Heavy Atoms: 11 | QED Weighted: 0.39 | Np Likeness Score: -0.64 |
References
| 1. Smith RH, Scudiero DA, Michejda CJ.. (1990) 1,3-Dialkyl-3-acyltriazenes, a novel class of antineoplastic alkylating agents., 33 (9): [PMID:2391696] [10.1021/jm00171a036] |
Source
Source(1):