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ID: ALA1270168
Max Phase: Preclinical
Molecular Formula: C19H17N5S
Molecular Weight: 347.45
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): NSC-42384
Synonyms from Alternative Forms(1):
Canonical SMILES: Nc1nc(SCc2ccccc2)c2ncn(Cc3ccccc3)c2n1
Standard InChI: InChI=1S/C19H17N5S/c20-19-22-17-16(18(23-19)25-12-15-9-5-2-6-10-15)21-13-24(17)11-14-7-3-1-4-8-14/h1-10,13H,11-12H2,(H2,20,22,23)
Standard InChI Key: DNNVKRLIFZPYGL-UHFFFAOYSA-N
Associated Targets(Human)
PH domain leucine-rich repeat-containing protein phosphatase 2 32 Activities
Cytochrome P450 2C19 29246 Activities
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Hypoxia-inducible factor 1 alpha 6027 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 1A2 26471 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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MDA-N 28205 Activities
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SN12C 47755 Activities
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NCI-H23 49055 Activities
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ACHN 49357 Activities
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UO-31 46270 Activities
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HOP-92 41141 Activities
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HL-60 67320 Activities
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SF-539 44845 Activities
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DU-145 51482 Activities
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Malme-3M 44254 Activities
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SK-MEL-5 47095 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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MOLT-4 49676 Activities
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HOP-62 47048 Activities
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U-251 51189 Activities
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NCI/ADR-RES 33767 Activities
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OVCAR-8 47708 Activities
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OVCAR-5 45555 Activities
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MDA-MB-231 73002 Activities
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SNB-19 46794 Activities
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TK-10 45540 Activities
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SR 39847 Activities
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SW-620 52400 Activities
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KM12 47707 Activities
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NCI-H522 44358 Activities
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M14 47487 Activities
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RPMI-8226 44974 Activities
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NCI-H322M 45589 Activities
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OVCAR-4 44535 Activities
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LOX IMVI 44321 Activities
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BT-549 31254 Activities
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SK-MEL-2 46422 Activities
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A549 127892 Activities
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SNB-75 44215 Activities
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HCC 2998 41480 Activities
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HCT-15 51914 Activities
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HCT-116 91556 Activities
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SF-268 49410 Activities
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MCF7 126967 Activities
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EKVX 44102 Activities
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PC-3 62116 Activities
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T47D 39041 Activities
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SK-OV-3 52876 Activities
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NCI-H460 60772 Activities
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UACC-62 47335 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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UACC-257 46019 Activities
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786-0 47912 Activities
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CCRF-CEM 65223 Activities
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NCI-H226 44470 Activities
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HT-29 80576 Activities
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SK-MEL-28 48833 Activities
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RXF 393 41971 Activities
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COLO 205 50209 Activities
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ADM 35 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 347.45 | Molecular Weight (Monoisotopic): 347.1205 | AlogP: 3.75 | #Rotatable Bonds: 5 |
| Polar Surface Area: 69.62 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.82 | CX LogP: 4.34 | CX LogD: 4.34 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.44 | Np Likeness Score: -1.25 |
References
| 1. Sierecki E, Sinko W, McCammon JA, Newton AC.. (2010) Discovery of small molecule inhibitors of the PH domain leucine-rich repeat protein phosphatase (PHLPP) by chemical and virtual screening., 53 (19): [PMID:20836557] [10.1021/jm100331d] |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
| 4. PubChem BioAssay data set, |
| 5. PubChem BioAssay data set, |
| 6. Roldós V, Carbajo RJ, Schott AK, Pineda-Lucena A, Ochoa-Callejero L, Martínez A, Ramos A, de Pascual-Teresa B.. (2012) Identification of first proadrenomedullin N-terminal 20 peptide (PAMP) modulator by means of virtual screening and NMR interaction experiments., 55 [PMID:22884224] [10.1016/j.ejmech.2012.07.031] |
Source
Source(2):