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ID: ALA1585579
Max Phase: Preclinical
Molecular Formula: C14H15N3O3S
Molecular Weight: 305.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1c(NC(=O)c2ccn(C)n2)sc2c1CCC2
Standard InChI: InChI=1S/C14H15N3O3S/c1-17-7-6-9(16-17)12(18)15-13-11(14(19)20-2)8-4-3-5-10(8)21-13/h6-7H,3-5H2,1-2H3,(H,15,18)
Standard InChI Key: WAUTZUVLOJRFQS-UHFFFAOYSA-N
Associated Targets(Human)
KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
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VDR Tclin Vitamin D receptor (26531 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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Associated Targets(non-human)
Streptococcus (3973 Activities)
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Streptococcus sp. 'group A' (3417 Activities)
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stx1 Shiga toxin (517 Activities)
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ska Streptokinase A (5805 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
| 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: 305.36 | Molecular Weight (Monoisotopic): 305.0834 | AlogP: 2.01 | #Rotatable Bonds: 3 |
| Polar Surface Area: 73.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.71 | CX Basic pKa: | CX LogP: 3.62 | CX LogD: 3.62 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.88 | Np Likeness Score: -2.65 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):