(S)-N1-((3-chlorophenyl)(pyridin-2-yl)methyl)-4-(methylsulfonyl)-N2-(pyrimidin-2-yl)benzene-1,2-diamine

ID: ALA4531049

PubChem CID: 145704694

Max Phase: Preclinical

Molecular Formula: C23H20ClN5O2S

Molecular Weight: 465.97

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)c1ccc(N[C@@H](c2cccc(Cl)c2)c2ccccn2)c(Nc2ncccn2)c1

Standard InChI:  InChI=1S/C23H20ClN5O2S/c1-32(30,31)18-9-10-19(21(15-18)29-23-26-12-5-13-27-23)28-22(20-8-2-3-11-25-20)16-6-4-7-17(24)14-16/h2-15,22,28H,1H3,(H,26,27,29)/t22-/m0/s1

Standard InChI Key:  JZZKDASEJHKEGM-QFIPXVFZSA-N

Molfile:  

 
     RDKit          2D

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   28.7162   -5.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4329   -6.9835    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   30.1366   -3.2974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.8473   -2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5582   -3.2955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.2683   -2.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.8411   -2.0652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 32 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4531049

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 465.97

Molecular Weight (Monoisotopic): 465.1026

AlogP: 4.87

#Rotatable Bonds: 7

Polar Surface Area: 96.87

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.46

CX Basic pKa: 3.14

CX LogP: 3.61

CX LogD: 3.61

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.40

Np Likeness Score: -1.82

References

1. Stauffer F, Weiss A, Scheufler C, Möbitz H, Ragot C, Beyer KS, Calkins K, Guthy D, Kiffe M, Van Eerdenbrugh B, Tiedt R, Gaul C..  (2019)  New Potent DOT1L Inhibitors for in Vivo Evaluation in Mouse.,  10  (12): [PMID:31857842] [10.1021/acsmedchemlett.9b00452]

Source

Source(1):

• Scientific Literature