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ID: ALA1378761
Max Phase: Preclinical
Molecular Formula: C13H12N6O
Molecular Weight: 268.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(N/C=C\c2nnnn2-c2ccccc2)no1
Standard InChI: InChI=1S/C13H12N6O/c1-10-9-12(16-20-10)14-8-7-13-15-17-18-19(13)11-5-3-2-4-6-11/h2-9H,1H3,(H,14,16)/b8-7-
Standard InChI Key: KDLVDBIUNIVJHT-FPLPWBNLSA-N
Associated Targets(Human)
ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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Associated Targets(non-human)
stx1 Shiga toxin (517 Activities)
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Rorc Nuclear receptor ROR-gamma (89407 Activities)
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Plasmodium falciparum (966862 Activities)
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Luciferin 4-monooxygenase (66902 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
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Mechanisms of Action
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Properties
| Molecular Weight: 268.28 | Molecular Weight (Monoisotopic): 268.1073 | AlogP: 2.04 | #Rotatable Bonds: 4 |
| Polar Surface Area: 81.66 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.20 | CX Basic pKa: 1.70 | CX LogP: 1.98 | CX LogD: 1.98 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.78 | Np Likeness Score: -2.32 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):