Necrosulfonamide

ID: ALA5197144

PubChem CID: 168285590

Max Phase: Preclinical

Molecular Formula: C18H15N5O4S2

Molecular Weight: 429.48

Names and Identifiers

Canonical SMILES:  COc1nccnc1NSc1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])s2)cc1

Standard InChI:  InChI=1S/C18H15N5O4S2/c1-27-18-17(19-10-11-20-18)22-29-14-4-2-12(3-5-14)21-15(24)8-6-13-7-9-16(28-13)23(25)26/h2-11H,1H3,(H,19,22)(H,21,24)/b8-6+

Standard InChI Key:  FGPCZTDKAJLINE-SOFGYWHQSA-N

Molfile:  

 
     RDKit          2D

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   -4.4375    0.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6694    0.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2257    0.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4395    1.1465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2345    1.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8181    0.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6071   -0.0184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8118   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5982   -1.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1817   -1.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7113    1.2472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2   6   1   8  -1
M  END

Alternative Forms

1. Parent:

   

   ALA5197144

   ---

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: 429.48

Molecular Weight (Monoisotopic): 429.0565

AlogP: 4.23

#Rotatable Bonds: 8

Polar Surface Area: 119.28

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.56

CX Basic pKa: 0.45

CX LogP: 4.20

CX LogD: 4.20

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.24

Np Likeness Score: -1.79

References

1. Cui B, Yan B, Wang K, Li L, Chen S, Zhang Z..  (2022)  Discovery of a New Class of Uracil Derivatives as Potential Mixed Lineage Kinase Domain-like Protein (MLKL) Inhibitors.,  65  (19.0): [PMID:36136378] [10.1021/acs.jmedchem.2c00548]

Source

Source(1):

• Scientific Literature