N-[4-(Diethylamino)phenyl]-N,5-dimethyl-3-phenylisoxazole-4-carbothioamide

ID: ALA4558107

PubChem CID: 155554366

Max Phase: Preclinical

Molecular Formula: C22H25N3OS

Molecular Weight: 379.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)c1ccc(N(C)C(=S)c2c(-c3ccccc3)noc2C)cc1

Standard InChI:  InChI=1S/C22H25N3OS/c1-5-25(6-2)19-14-12-18(13-15-19)24(4)22(27)20-16(3)26-23-21(20)17-10-8-7-9-11-17/h7-15H,5-6H2,1-4H3

Standard InChI Key:  CNCPYZJTJSDBCF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   29.6316  -20.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4105  -20.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9017  -19.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4204  -19.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6319  -18.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0501  -17.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2658  -16.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0595  -16.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6355  -17.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4287  -18.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7189  -19.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1222  -20.4982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.9394  -20.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3408  -21.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1572  -21.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5718  -20.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1641  -19.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3491  -19.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3890  -20.5233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.7933  -21.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8019  -19.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6191  -19.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6105  -21.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6551  -21.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1327  -19.0828    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   31.7083  -21.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4558107

   ---

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: 379.53

Molecular Weight (Monoisotopic): 379.1718

AlogP: 5.31

#Rotatable Bonds: 6

Polar Surface Area: 32.51

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.59

CX LogP: 5.24

CX LogD: 5.23

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.54

Np Likeness Score: -1.44

References

1. Jumppanen M, Kinnunen SM, Välimäki MJ, Talman V, Auno S, Bruun T, Boije Af Gennäs G, Xhaard H, Aumüller IB, Ruskoaho H, Yli-Kauhaluoma J..  (2019)  Synthesis, Identification, and Structure-Activity Relationship Analysis of GATA4 and NKX2-5 Protein-Protein Interaction Modulators.,  62  (17): [PMID:31431011] [10.1021/acs.jmedchem.9b01086]

Source

Source(1):

• Scientific Literature