ID: ALA5201233

Max Phase: Preclinical

Molecular Formula: C27H30FN3O4S2

Molecular Weight: 543.69

Associated Items:

Representations

Canonical SMILES:  CC(C)(C)OC(=O)N1CCN(C(=S)SCC(=O)Nc2ccc(C(=O)/C=C/c3ccccc3F)cc2)CC1

Standard InChI:  InChI=1S/C27H30FN3O4S2/c1-27(2,3)35-25(34)30-14-16-31(17-15-30)26(36)37-18-24(33)29-21-11-8-20(9-12-21)23(32)13-10-19-6-4-5-7-22(19)28/h4-13H,14-18H2,1-3H3,(H,29,33)/b13-10+

Standard InChI Key:  JLVKZAFEAVEIAS-JLHYYAGUSA-N

Associated Targets(Human)

HAL-01 159 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

KE-37 132 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

P30-OHK 131 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

SUP-B15 167 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

MOLT-4 49676 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

LC4-1 79 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Lysine-specific histone demethylase 1 3916 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Monoamine oxidase A 11911 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Monoamine oxidase B 8835 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 543.69Molecular Weight (Monoisotopic): 543.1662AlogP: 5.23#Rotatable Bonds: 6
Polar Surface Area: 78.95Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: 13.16CX Basic pKa: CX LogP: 5.09CX LogD: 5.09
Aromatic Rings: 2Heavy Atoms: 37QED Weighted: 0.30Np Likeness Score: -1.51

References

1. He X, Zhang H, Zhang Y, Ye Y, Wang S, Bai R, Xie T, Ye XY..  (2022)  Drug discovery of histone lysine demethylases (KDMs) inhibitors (progress from 2018 to present).,  231  [PMID:35101649] [10.1016/j.ejmech.2022.114143]
2. Song Y, Zhang H, Yang X, Shi Y, Yu B..  (2022)  Annual review of lysine-specific demethylase 1 (LSD1/KDM1A) inhibitors in 2021.,  228  [PMID:34915312] [10.1016/j.ejmech.2021.114042]
3. Dai XJ, Liu Y, Xue LP, Xiong XP, Zhou Y, Zheng YC, Liu HM..  (2021)  Reversible Lysine Specific Demethylase 1 (LSD1) Inhibitors: A Promising Wrench to Impair LSD1.,  64  (5.0): [PMID:33619958] [10.1021/acs.jmedchem.0c02176]

Source