N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[3,4-b]pyridin-5-yl]-3-methyl-benzamide

ID: ALA4463442

Chembl Id: CHEMBL4463442

PubChem CID: 155415365

Max Phase: Preclinical

Molecular Formula: C29H27FN4O2

Molecular Weight: 482.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN1C(=O)[C@@H](NC(=O)c2cccc(C)c2)[C@@H](c2ccc(F)cc2)c2c(C)nn(-c3ccccc3)c21

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

Standard InChI Key:  GGBFASGLUFFKGJ-UIOOFZCWSA-N

Alternative Forms

1. Parent:

   

   ALA4463442

   ---

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: 4.93

#Rotatable Bonds: 5

Polar Surface Area: 67.23

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.33

CX Basic pKa: 2.06

CX LogP: 4.89

CX LogD: 4.89

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.44

Np Likeness Score: -1.36

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]

2. Kim HS, Hammill JT, Scott DC, Chen Y, Rice AL, Pistel W, Singh B, Schulman BA, Guy RK..  (2021)  Improvement of Oral Bioavailability of Pyrazolo-Pyridone Inhibitors of the Interaction of DCN1/2 and UBE2M.,  64  (9.0): [PMID:33945681] [10.1021/acs.jmedchem.1c00035]

Source

Source(1):

• Scientific Literature