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

ID: ALA4577033

Chembl Id: CHEMBL4577033

PubChem CID: 155424237

Max Phase: Preclinical

Molecular Formula: C26H27FN4O2

Molecular Weight: 446.53

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(C3CC3)c21

Standard InChI:  InChI=1S/C26H27FN4O2/c1-4-30-25-21(16(3)29-31(25)20-12-13-20)22(17-8-10-19(27)11-9-17)23(26(30)33)28-24(32)18-7-5-6-15(2)14-18/h5-11,14,20,22-23H,4,12-13H2,1-3H3,(H,28,32)/t22-,23-/m0/s1

Standard InChI Key:  KNLYOLJFIHTAAA-GOTSBHOMSA-N

Alternative Forms

1. Parent:

   

   ALA4577033

   ---

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: 446.53

Molecular Weight (Monoisotopic): 446.2118

AlogP: 4.27

#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: 12.34

CX Basic pKa: 2.55

CX LogP: 3.70

CX LogD: 3.70

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.64

Np Likeness Score: -1.31

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