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

ID: ALA4568533

Chembl Id: CHEMBL4568533

PubChem CID: 137084695

Max Phase: Preclinical

Molecular Formula: C27H23FN4O2

Molecular Weight: 454.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3-c3ccccc3)[C@@H]2c2ccc(F)cc2)c1

Standard InChI:  InChI=1S/C27H23FN4O2/c1-16-7-6-8-19(15-16)26(33)29-24-23(18-11-13-20(28)14-12-18)22-17(2)31-32(25(22)30-27(24)34)21-9-4-3-5-10-21/h3-15,23-24H,1-2H3,(H,29,33)(H,30,34)/t23-,24-/m0/s1

Standard InChI Key:  JMCVHDFAOJYPMF-ZEQRLZLVSA-N

Alternative Forms

1. Parent:

   

   ALA4568533

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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: 454.51

Molecular Weight (Monoisotopic): 454.1805

AlogP: 4.51

#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: 11.99

CX Basic pKa: 2.12

CX LogP: 4.67

CX LogD: 4.67

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.48

Np Likeness Score: -1.38

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