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

ID: ALA5175095

Chembl Id: CHEMBL5175095

PubChem CID: 167312214

Max Phase: Preclinical

Molecular Formula: C19H14Cl2FN7O

Molecular Weight: 446.27

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H14Cl2FN7O/c1-29-18-14(9-23-29)13(10-2-4-11(22)5-3-10)8-17(26-18)27-28-19(30)24-12-6-15(20)25-16(21)7-12/h2-9H,1H3,(H,26,27)(H2,24,25,28,30)

Standard InChI Key:  MBIPPXGZZKZFBA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5175095

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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: 446.27

Molecular Weight (Monoisotopic): 445.0621

AlogP: 4.62

#Rotatable Bonds: 4

Polar Surface Area: 96.76

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.88

CX Basic pKa: 1.38

CX LogP: 4.39

CX LogD: 4.39

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.31

Np Likeness Score: -1.90

References

1. Luo D, Liu X, Jiang L, Guo Z, Lv Y, Tian X, Wang X, Cui S, Wan S, Qu X, Xu X, Li X..  (2022)  Rational Design, Synthesis, and Biological Evaluation of Novel S1PR2 Antagonists for Reversing 5-FU-Resistance in Colorectal Cancer.,  65  (21.0): [PMID:36269639] [10.1021/acs.jmedchem.2c00958]

2. 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