[N-[2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methyl-pyrazol-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]carbamimidoyl]benzenecarboximidothioate

ID: ALA5090755

PubChem CID: 140958063

Max Phase: Preclinical

Molecular Formula: C25H22ClN9O2S

Molecular Weight: 548.03

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1=C(C(=O)NC(=N)SC(=N)c2ccccc2)C(c2nn(C)cc2Cl)N=C(Nc2nc3ccccc3o2)N1

Standard InChI:  InChI=1S/C25H22ClN9O2S/c1-13-18(22(36)32-23(28)38-21(27)14-8-4-3-5-9-14)20(19-15(26)12-35(2)34-19)31-24(29-13)33-25-30-16-10-6-7-11-17(16)37-25/h3-12,20,27H,1-2H3,(H2,28,32,36)(H2,29,30,31,33)

Standard InChI Key:  GQKNXNJWQAGRAC-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5090755

   ---

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: 548.03

Molecular Weight (Monoisotopic): 547.1306

AlogP: 4.41

#Rotatable Bonds: 4

Polar Surface Area: 157.07

Molecular Species: NEUTRAL

HBA: 11

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.96

CX Basic pKa: 5.68

CX LogP: 4.25

CX LogD: 4.25

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.19

Np Likeness Score: -0.92

References

1.  (2019)  Galactokinase inhibitors for the treatment and prevention of associated diseases and disorders, 

Source

Source(1):

• Patent Bioactivity Data