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ID: ALA4790996
Max Phase: Preclinical
Molecular Formula: C18H18N4O2S
Molecular Weight: 354.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc2nc(N/N=C3\CCCc4cccnc43)sc2cc1OC
Standard InChI: InChI=1S/C18H18N4O2S/c1-23-14-9-13-16(10-15(14)24-2)25-18(20-13)22-21-12-7-3-5-11-6-4-8-19-17(11)12/h4,6,8-10H,3,5,7H2,1-2H3,(H,20,22)/b21-12+
Standard InChI Key: WLBHSKRQFFMASC-CIAFOILYSA-N
Associated Targets(Human)
MV4-11 7307 Activities
HUVEC 11049 Activities
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Thioredoxin 111 Activities
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MOLM-13 2241 Activities
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KOPN-8 317 Activities
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SEM 217 Activities
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KMS-11 183 Activities
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HL-60 67320 Activities
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MOLT-4 49676 Activities
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REH 364 Activities
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THP-1 11052 Activities
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RS4-11 1012 Activities
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Ramos 1218 Activities
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BT-474 2113 Activities
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KG-1a 249 Activities
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MDA-MB-468 9477 Activities
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U-937 7138 Activities
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Jurkat 10389 Activities
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A549 127892 Activities
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K562 73714 Activities
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HeLa 62764 Activities
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NCI-H1838 143 Activities
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BT-20 503 Activities
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NCI-H1975 4994 Activities
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MCF7 126967 Activities
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NCI-H1650 1118 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 354.44 | Molecular Weight (Monoisotopic): 354.1150 | AlogP: 3.86 | #Rotatable Bonds: 4 |
| Polar Surface Area: 68.63 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.44 | CX Basic pKa: 3.47 | CX LogP: 4.07 | CX LogD: 4.07 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.72 | Np Likeness Score: -1.36 |
References
| 1. Chen G,Niu C,Yi J,Sun L,Cao H,Fang Y,Jin T,Li Y,Lou C,Kang J,Wei W,Zhu J. (2019) Novel Triapine Derivative Induces Copper-Dependent Cell Death in Hematopoietic Cancers., 62 (6.0): [PMID:30835473] [10.1021/acs.jmedchem.8b01996] |
Source
Source(1):