N-[(4S,5S)-6-ethoxy-4-(4-fluorophenyl)-3-methyl-1-phenyl-4,5-dihydropyrazolo[3,4-b]pyridin-5-yl]-3-methyl-benzamide

ID: ALA4550506

Chembl Id: CHEMBL4550506

PubChem CID: 155555231

Max Phase: Preclinical

Molecular Formula: C29H27FN4O2

Molecular Weight: 482.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC1=Nc2c(c(C)nn2-c2ccccc2)[C@H](c2ccc(F)cc2)[C@@H]1NC(=O)c1cccc(C)c1

Standard InChI:  InChI=1S/C29H27FN4O2/c1-4-36-29-26(31-28(35)21-10-8-9-18(2)17-21)25(20-13-15-22(30)16-14-20)24-19(3)33-34(27(24)32-29)23-11-6-5-7-12-23/h5-17,25-26H,4H2,1-3H3,(H,31,35)/t25-,26-/m0/s1

Standard InChI Key:  YTWUFPXCLXRBNU-UIOOFZCWSA-N

Alternative Forms

1. Parent:

   

   ALA4550506

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 482.56

Molecular Weight (Monoisotopic): 482.2118

AlogP: 5.64

#Rotatable Bonds: 5

Polar Surface Area: 68.51

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.68

CX LogP: 5.87

CX LogD: 5.87

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.40

Np Likeness Score: -1.29

References

1. Kim HS, Hammill JT, Scott DC, Chen Y, Min J, Rector J, Singh B, Schulman BA, Guy RK..  (2019)  Discovery of Novel Pyrazolo-pyridone DCN1 Inhibitors Controlling Cullin Neddylation.,  62  (18): [PMID:31465221] [10.1021/acs.jmedchem.9b00410]

Source

Source(1):

• Scientific Literature