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

ID: ALA5173838

Chembl Id: CHEMBL5173838

PubChem CID: 168277641

Max Phase: Preclinical

Molecular Formula: C20H17Br2N7O2

Molecular Weight: 547.21

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cc(NNC(=O)Nc3cc(Br)nc(Br)c3)nc3c2cnn3C)cc1

Standard InChI:  InChI=1S/C20H17Br2N7O2/c1-29-19-15(10-23-29)14(11-3-5-13(31-2)6-4-11)9-18(26-19)27-28-20(30)24-12-7-16(21)25-17(22)8-12/h3-10H,1-2H3,(H,26,27)(H2,24,25,28,30)

Standard InChI Key:  IETDICSENKYBNF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5173838

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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: 547.21

Molecular Weight (Monoisotopic): 544.9810

AlogP: 4.71

#Rotatable Bonds: 5

Polar Surface Area: 105.99

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.92

CX Basic pKa: 1.38

CX LogP: 4.39

CX LogD: 4.39

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.25

Np Likeness Score: -1.52

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