Your company account is blocked and you cannot place orders. If you have questions, please contact your company administrator.

N-(2-(10H-phenothiazin-10-yl)ethyl)morpholin-4-amine

ID: ALA5276901

Max Phase: Preclinical

Molecular Formula: C18H21N3OS

Molecular Weight: 327.45

This compound is available for customization.

Associated Items:

Names and Identifiers

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

Alternative Forms

  1. Parent:

    ALA5276901

    ---

Associated Targets(Human)

KDM1A Tchem Lysine-specific histone demethylase 1 (3916 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

Calculated Properties

Molecular Weight: 327.45Molecular Weight (Monoisotopic): 327.1405AlogP: 3.13#Rotatable Bonds: 4
Polar Surface Area: 27.74Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 5.66CX LogP: 2.82CX LogD: 2.81
Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.93Np Likeness Score: -1.19

References

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]

Source