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ID: ALA1490578
Max Phase: Preclinical
Molecular Formula: C14H13N5O2S
Molecular Weight: 315.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(Sc1ccc2nnc(-c3cccnc3)n2n1)C(=O)O
Standard InChI: InChI=1S/C14H13N5O2S/c1-2-10(14(20)21)22-12-6-5-11-16-17-13(19(11)18-12)9-4-3-7-15-8-9/h3-8,10H,2H2,1H3,(H,20,21)
Standard InChI Key: MTOCHBWHLWHWEV-UHFFFAOYSA-N
Associated Targets(Human)
HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)
NPSR1 Tchem Neuropeptide S receptor (15785 Activities)
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RXFP1 Tchem Relaxin receptor 1 (6345 Activities)
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RXFP2 Tbio Relaxin receptor 2 (377 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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AVPR1B Tclin Vasopressin V1b receptor (1301 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)
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Associated Targets(non-human)
ampC Beta-lactamase AmpC (62480 Activities)
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Impa1 Inositol monophosphatase 1 (16203 Activities)
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CCT2 T-complex protein 1 subunit beta (5007 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: 315.36 | Molecular Weight (Monoisotopic): 315.0790 | AlogP: 2.14 | #Rotatable Bonds: 5 |
| Polar Surface Area: 93.27 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.30 | CX Basic pKa: 4.00 | CX LogP: 1.17 | CX LogD: -1.40 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.72 | Np Likeness Score: -2.12 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
Source
Source(1):