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ID: ALA1617574
Max Phase: Preclinical
Molecular Formula: C19H21N3OS2
Molecular Weight: 371.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)C2
Standard InChI: InChI=1S/C19H21N3OS2/c1-11(2)22-9-8-13-16(10-22)25-18(20-12(3)23)17(13)19-21-14-6-4-5-7-15(14)24-19/h4-7,11H,8-10H2,1-3H3,(H,20,23)
Standard InChI Key: JMSPCTGDYFVMJZ-UHFFFAOYSA-N
Associated Targets(Human)
APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
HeLa (62764 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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Caco-2 (12174 Activities)
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POLK Tbio DNA polymerase kappa (8653 Activities)
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FEN1 Tchem Flap endonuclease 1 (12055 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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MYC Tchem Myc proto-oncogene protein (1178 Activities)
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NCI-H2171 (837 Activities)
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Associated Targets(non-human)
Plasmodium falciparum (966862 Activities)
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Liver (8163 Activities)
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Plasma (6361 Activities)
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Mus musculus (284745 Activities)
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Brain (4203 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: 371.53 | Molecular Weight (Monoisotopic): 371.1126 | AlogP: 4.75 | #Rotatable Bonds: 3 |
| Polar Surface Area: 45.23 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.57 | CX Basic pKa: 7.52 | CX LogP: 4.21 | CX LogD: 3.85 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.72 | Np Likeness Score: -2.14 |
References
| 1. PubChem BioAssay data set, |
| 2. Rai G, Vyjayanti VN, Dorjsuren D, Simeonov A, Jadhav A, Wilson DM, Maloney DJ.. (2012) Synthesis, biological evaluation, and structure-activity relationships of a novel class of apurinic/apyrimidinic endonuclease 1 inhibitors., 55 (7): [PMID:22455312] [10.1021/jm201537d] |
| 3. PubChem BioAssay data set, |
| 4. Trilles R, Beglov D, Chen Q, He H, Wireman R, Reed A, Chennamadhavuni S, Panek JS, Brown LE, Vajda S, Porco JA, Kelley MR, Georgiadis MM.. (2019) Discovery of Macrocyclic Inhibitors of Apurinic/Apyrimidinic Endonuclease 1., 62 (4): [PMID:30653918] [10.1021/acs.jmedchem.8b01529] |
| 5. (2018) Compounds for the modulation of myc activity, |
Source
Source(3):