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ID: ALA1997822
Max Phase: Preclinical
Molecular Formula: C23H19N3O2S2
Molecular Weight: 433.56
Molecule Type: Small molecule
Associated Items:
ID: ALA1997822
Max Phase: Preclinical
Molecular Formula: C23H19N3O2S2
Molecular Weight: 433.56
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc2cc(-c3csc4c(-c5cccc(S(C)(=O)=O)c5)cnc(N)c34)ccc2[nH]1
Standard InChI: InChI=1S/C23H19N3O2S2/c1-13-8-16-9-15(6-7-20(16)26-13)19-12-29-22-18(11-25-23(24)21(19)22)14-4-3-5-17(10-14)30(2,27)28/h3-12,26H,1-2H3,(H2,24,25)
Standard InChI Key: YDWMUCKJUNLURC-UHFFFAOYSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 433.56 | Molecular Weight (Monoisotopic): 433.0919 | AlogP: 5.41 | #Rotatable Bonds: 3 |
Polar Surface Area: 88.84 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
#RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: | CX Basic pKa: 5.09 | CX LogP: 3.83 | CX LogD: 3.83 |
Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.40 | Np Likeness Score: -1.25 |
1. PubChem BioAssay data set, |
2. Wells CI, Kapadia NR, Couñago RM, Drewry DH.. (2018) In depth analysis of kinase cross screening data to identify chemical starting points for inhibition of the Nek family of kinases., 9 (1): [PMID:30108900] [10.1039/C7MD00510E] |
Source(2):