N-(4-(N-(4,6-dimethylpyrimidin-2-yl)sulfamoyl)phenyl)-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

ID: ALA5289161

Max Phase: Preclinical

Molecular Formula: C22H20N6O4S

Molecular Weight: 464.51

Names and Identifiers

Canonical SMILES:  Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccccc4O)n[nH]3)cc2)n1

Standard InChI:  InChI=1S/C22H20N6O4S/c1-13-11-14(2)24-22(23-13)28-33(31,32)16-9-7-15(8-10-16)25-21(30)19-12-18(26-27-19)17-5-3-4-6-20(17)29/h3-12,29H,1-2H3,(H,25,30)(H,26,27)(H,23,24,28)

Standard InChI Key:  OTRAAMBBLCVLFI-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5289161

   ---

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: 464.51

Molecular Weight (Monoisotopic): 464.1267

AlogP: 3.24

#Rotatable Bonds: 6

Polar Surface Area: 149.96

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.88

CX Basic pKa: 1.13

CX LogP: 2.52

CX LogD: 2.01

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.34

Np Likeness Score: -1.71

References

1. Zhao JY, Feng KR, Wang F, Zhang JW, Cheng JF, Lin GQ, Gao D, Tian P..  (2021)  A retrospective overview of PHGDH and its inhibitors for regulating cancer metabolism.,  217  [PMID:33756126] [10.1016/j.ejmech.2021.113379]

Source

Source(1):

• Scientific Literature