N-[(4S,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-2,7-dipropyl-4,5-dihydropyrazolo[3,4-b]pyridin-5-yl]-3-methyl-benzamide

ID: ALA4468724

Chembl Id: CHEMBL4468724

PubChem CID: 155533124

Max Phase: Preclinical

Molecular Formula: C27H31FN4O2

Molecular Weight: 462.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCN1C(=O)[C@@H](NC(=O)c2cccc(C)c2)[C@@H](c2ccc(F)cc2)c2c1nn(CCC)c2C

Standard InChI:  InChI=1S/C27H31FN4O2/c1-5-14-31-25-22(18(4)32(30-25)15-6-2)23(19-10-12-21(28)13-11-19)24(27(31)34)29-26(33)20-9-7-8-17(3)16-20/h7-13,16,23-24H,5-6,14-15H2,1-4H3,(H,29,33)/t23-,24-/m0/s1

Standard InChI Key:  NCRTWVCCSRBMBM-ZEQRLZLVSA-N

Alternative Forms

1. Parent:

   

   ALA4468724

   ---

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: 462.57

Molecular Weight (Monoisotopic): 462.2431

AlogP: 4.74

#Rotatable Bonds: 7

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: 12.27

CX Basic pKa: 1.33

CX LogP: 5.21

CX LogD: 5.21

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.55

Np Likeness Score: -1.28

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