tert-butyl 4-(((2-((4-(3-(2-fluorophenyl)acryloyl)phenyl)amino)-2-oxoethyl)thio)carbonothioyl)piperazine-1-carboxylate

ID: ALA5201233

Chembl Id: CHEMBL5201233

PubChem CID: 168290274

Max Phase: Preclinical

Molecular Formula: C27H30FN3O4S2

Molecular Weight: 543.69

Names and Identifiers

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

Alternative Forms

1. Parent:

   

   ALA5201233

   ---

Molecule Features

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

Calculated Properties

Molecular Weight: 543.69

Molecular Weight (Monoisotopic): 543.1662

AlogP: 5.23

#Rotatable Bonds: 6

Polar Surface Area: 78.95

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.16

CX Basic pKa:

CX LogP: 5.09

CX LogD: 5.09

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.30

Np 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

Source(1):

• Scientific Literature