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ID: ALA2218931
Max Phase: Preclinical
Molecular Formula: C18H24N4O3S
Molecular Weight: 376.48
Molecule Type: Small molecule
Associated Items:
ID: ALA2218931
Max Phase: Preclinical
Molecular Formula: C18H24N4O3S
Molecular Weight: 376.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cncc2cccc(S(=O)(=O)N3CCCN(C(=O)CN)C[C@H]3C)c12
Standard InChI: InChI=1S/C18H24N4O3S/c1-13-10-20-11-15-5-3-6-16(18(13)15)26(24,25)22-8-4-7-21(12-14(22)2)17(23)9-19/h3,5-6,10-11,14H,4,7-9,12,19H2,1-2H3/t14-/m1/s1
Standard InChI Key: CMKMGFAUKPAOMG-CQSZACIVSA-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: 376.48 | Molecular Weight (Monoisotopic): 376.1569 | AlogP: 1.11 | #Rotatable Bonds: 3 |
Polar Surface Area: 96.60 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 8.13 | CX LogP: -0.06 | CX LogD: -0.87 |
Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.87 | Np Likeness Score: -1.29 |
1. Gao Y, Davies SP, Augustin M, Woodward A, Patel UA, Kovelman R, Harvey KJ.. (2013) A broad activity screen in support of a chemogenomic map for kinase signalling research and drug discovery., 451 (2): [PMID:23398362] [10.1042/bj20121418] |
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