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ID: ALA5276901
Max Phase: Preclinical
Molecular Formula: C18H21N3OS
Molecular Weight: 327.45
Associated Items:
Canonical SMILES: c1ccc2c(c1)Sc1ccccc1N2CCNN1CCOCC1
Standard InChI: InChI=1S/C18H21N3OS/c1-3-7-17-15(5-1)21(16-6-2-4-8-18(16)23-17)10-9-19-20-11-13-22-14-12-20/h1-8,19H,9-14H2
Standard InChI Key: GSLCAJUCTQRQGL-UHFFFAOYSA-N
Molfile:
RDKit 2D 23 26 0 0 0 0 0 0 0 0999 V2000 -0.7122 -0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7122 0.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 0.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1415 0.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1415 -0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -1.6516 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7122 -2.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 -1.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7166 -2.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7166 -2.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 -3.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7122 -2.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 -0.8264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7158 -0.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7158 0.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 0.8279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 1.6531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1415 2.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1415 2.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4233 3.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7108 2.8872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7108 2.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 9 14 1 0 14 1 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 18 1 0 M END
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Molecular Weight: 327.45 | Molecular Weight (Monoisotopic): 327.1405 | AlogP: 3.13 | #Rotatable Bonds: 4 |
Polar Surface Area: 27.74 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 5.66 | CX LogP: 2.82 | CX LogD: 2.81 |
Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.93 | Np Likeness Score: -1.19 |
1. Dai XJ, Zhao LJ, Yang LH, Yang LH, Guo T, Xue LP, Ren HM, Yin ZL, Xiong XP, Zhou Y, Ji SK, Liu HM, Liu HM, Liu Y, Zheng YC.. (2023) Phenothiazine-Based LSD1 Inhibitor Promotes T-Cell Killing Response of Gastric Cancer Cells., 66 (6): [PMID:36856685] [10.1021/acs.jmedchem.2c01593] |
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