N-[(4S,5S)-1-cyclopentyl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-5-yl]-3-methyl-benzamide

ID: ALA4552615

Chembl Id: CHEMBL4552615

PubChem CID: 155556121

Max Phase: Preclinical

Molecular Formula: C26H27FN4O2

Molecular Weight: 446.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3C3CCCC3)[C@@H]2c2ccc(F)cc2)c1

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

Standard InChI Key:  MLTXMMPCYMQREL-GOTSBHOMSA-N

Alternative Forms

1. Parent:

   

   ALA4552615

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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: 446.53

Molecular Weight (Monoisotopic): 446.2118

AlogP: 4.64

#Rotatable Bonds: 4

Polar Surface Area: 76.02

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.16

CX Basic pKa: 2.61

CX LogP: 4.37

CX LogD: 4.37

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.61

Np Likeness Score: -1.23

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