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ID: ALA2007487
Max Phase: Preclinical
Molecular Formula: C9H12N4S
Molecular Weight: 208.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC(=S)N/N=C/c1cccc(C)n1
Standard InChI: InChI=1S/C9H12N4S/c1-7-4-3-5-8(12-7)6-11-13-9(14)10-2/h3-6H,1-2H3,(H2,10,13,14)/b11-6+
Standard InChI Key: VLDWATHTVJFAMU-IZZDOVSWSA-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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DU-145 51482 Activities
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Malme-3M 44254 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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M14 47487 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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BT-549 31254 Activities
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UACC-62 47335 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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Hs-578T 29457 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
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Properties
| Molecular Weight: 208.29 | Molecular Weight (Monoisotopic): 208.0783 | AlogP: 0.82 | #Rotatable Bonds: 2 |
| Polar Surface Area: 49.31 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.43 | CX Basic pKa: 3.77 | CX LogP: 1.48 | CX LogD: 1.48 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.43 | Np Likeness Score: -2.34 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):