1-(1,3-Dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-3-(4-fluoro-3-(trifluoromethyl)phenyl)urea

ID: ALA1688888

Chembl Id: CHEMBL1688888

PubChem CID: 10272003

Max Phase: Preclinical

Molecular Formula: C17H13F4N5O2

Molecular Weight: 395.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nn(C)c2ncc(C(=O)NC(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc12

Standard InChI:  InChI=1S/C17H13F4N5O2/c1-8-11-5-9(7-22-14(11)26(2)25-8)15(27)24-16(28)23-10-3-4-13(18)12(6-10)17(19,20)21/h3-7H,1-2H3,(H2,23,24,27,28)

Standard InChI Key:  WOMTXGGBILJJNX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1688888

   1-(1,3-Dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-3-(4-fluoro-3-(trifluoromethyl)phenyl)urea

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 395.32

Molecular Weight (Monoisotopic): 395.1005

AlogP: 3.40

#Rotatable Bonds: 2

Polar Surface Area: 88.91

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.12

CX Basic pKa: 2.26

CX LogP: 2.47

CX LogD: 2.47

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.65

Np Likeness Score: -2.54

References

1. Laborde E, Macsata RW, Meng F, Peterson BT, Robinson L, Schow SR, Simon RJ, Xu H, Baba K, Inagaki H, Ishiwata Y, Jomori T, Matsumoto Y, Miyachi A, Nakamura T, Okamoto M, Handel TM, Bernard CC..  (2011)  Discovery, optimization, and pharmacological characterization of novel heteroaroylphenylureas antagonists of C-C chemokine ligand 2 function.,  54  (6): [PMID:21341682] [10.1021/jm1012903]

Source

Source(1):

• Scientific Literature