N-(3,5-difluorophenyl)-2-(4-(4-fluorophenyl)-1-methyl-1H-pyrazolo[3,4-b]pyridin-6-yl)hydrazine-1-carboxamide

ID: ALA5186737

Chembl Id: CHEMBL5186737

PubChem CID: 168282685

Max Phase: Preclinical

Molecular Formula: C20H15F3N6O

Molecular Weight: 412.38

Names and Identifiers

Canonical SMILES:  Cn1ncc2c(-c3ccc(F)cc3)cc(NNC(=O)Nc3cc(F)cc(F)c3)nc21

Standard InChI:  InChI=1S/C20H15F3N6O/c1-29-19-17(10-24-29)16(11-2-4-12(21)5-3-11)9-18(26-19)27-28-20(30)25-15-7-13(22)6-14(23)8-15/h2-10H,1H3,(H,26,27)(H2,25,28,30)

Standard InChI Key:  AHICCJKXQBAMBU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5186737

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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: 412.38

Molecular Weight (Monoisotopic): 412.1259

AlogP: 4.20

#Rotatable Bonds: 4

Polar Surface Area: 83.87

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.94

CX Basic pKa: 1.38

CX LogP: 4.25

CX LogD: 4.25

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.44

Np Likeness Score: -1.88

References

1. Luo D, Guo Z, Zhao X, Wu L, Liu X, Zhang Y, Zhang Y, Deng Z, Qu X, Cui S, Wan S..  (2022)  Novel 5-fluorouracil sensitizers for colorectal cancer therapy: Design and synthesis of S1P receptor 2 (S1PR2) antagonists.,  227  [PMID:34688013] [10.1016/j.ejmech.2021.113923]

Source

Source(1):

• Scientific Literature