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ID: ALA2007548
Max Phase: Preclinical
Molecular Formula: C20H19N5O2
Molecular Weight: 361.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCOc1ccccc1/N=N/C(C#N)=N\Nc1ccccc1OCC=C
Standard InChI: InChI=1S/C20H19N5O2/c1-3-13-26-18-11-7-5-9-16(18)22-24-20(15-21)25-23-17-10-6-8-12-19(17)27-14-4-2/h3-12,22H,1-2,13-14H2/b24-20-,25-23+
Standard InChI Key: JLABBJVNZOOAQG-VZNOJRCNSA-N
Associated Targets(Human)
MDA-N 28205 Activities
NCI-H23 49055 Activities
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SN12C 47755 Activities
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ACHN 49357 Activities
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UO-31 46270 Activities
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DU-145 51482 Activities
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Malme-3M 44254 Activities
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K562 73714 Activities
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A498 42825 Activities
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OVCAR-3 48710 Activities
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HOP-62 47048 Activities
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MOLT-4 49676 Activities
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NCI/ADR-RES 33767 Activities
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U-251 51189 Activities
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OVCAR-8 47708 Activities
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SNB-19 46794 Activities
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SR 39847 Activities
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MDA-MB-231 73002 Activities
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KM12 47707 Activities
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RPMI-8226 44974 Activities
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BT-549 31254 Activities
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NCI-H460 60772 Activities
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MDA-MB-435 38290 Activities
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CAKI-1 44928 Activities
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SF-295 48000 Activities
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IGROV-1 47897 Activities
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786-0 47912 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: 361.41 | Molecular Weight (Monoisotopic): 361.1539 | AlogP: 4.85 | #Rotatable Bonds: 9 |
| Polar Surface Area: 91.36 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.19 | CX Basic pKa: | CX LogP: 5.11 | CX LogD: 3.37 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.23 | Np Likeness Score: -0.86 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):