N-(1,7-dimethyl-4-oxo-3,4-dihydrofuro[3,4-d]pyridazin-5-yl)-2-((1-(2,4-dimethylphenyl)-1H-tetrazol-5-yl)thio)acetamide

ID: ALA5174420

Chembl Id: CHEMBL5174420

Cas Number: 1111444-64-4

PubChem CID: 41907006

Max Phase: Preclinical

Molecular Formula: C19H19N7O3S

Molecular Weight: 425.47

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2nnnc2SCC(=O)Nc2oc(C)c3c(C)n[nH]c(=O)c23)c(C)c1

Standard InChI:  InChI=1S/C19H19N7O3S/c1-9-5-6-13(10(2)7-9)26-19(23-24-25-26)30-8-14(27)20-18-16-15(12(4)29-18)11(3)21-22-17(16)28/h5-7H,8H2,1-4H3,(H,20,27)(H,22,28)

Standard InChI Key:  ASTHGGSHYYCYEL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5174420

   N-(4,5-dimethyl-1-oxo-2H-furo[3,4-d]pyridazin-7-yl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide

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: 425.47

Molecular Weight (Monoisotopic): 425.1270

AlogP: 2.46

#Rotatable Bonds: 5

Polar Surface Area: 131.59

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.33

CX Basic pKa: ┄

CX LogP: 2.89

CX LogD: 2.89

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.47

Np Likeness Score: -2.77

References

1. Blay V, Gailiunaite S, Lee CY, Chang HY, Hupp T, Houston DR, Chi P..  (2022)  Comparison of ATP-binding pockets and discovery of homologous recombination inhibitors.,  70  [PMID:35841829] [10.1016/j.bmc.2022.116923]

Source

Source(1):

• Scientific Literature