3-Methyl-N-(rel-(4S,5S)-3-methyl-6-oxo-1-phenyl-4-(p-tolyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl)benzamide

ID: ALA4471223

Chembl Id: CHEMBL4471223

PubChem CID: 137084692

Max Phase: Preclinical

Molecular Formula: C28H26N4O2

Molecular Weight: 450.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc([C@H]2c3c(C)nn(-c4ccccc4)c3NC(=O)[C@H]2NC(=O)c2cccc(C)c2)cc1

Standard InChI:  InChI=1S/C28H26N4O2/c1-17-12-14-20(15-13-17)24-23-19(3)31-32(22-10-5-4-6-11-22)26(23)30-28(34)25(24)29-27(33)21-9-7-8-18(2)16-21/h4-16,24-25H,1-3H3,(H,29,33)(H,30,34)/t24-,25-/m0/s1

Standard InChI Key:  WMAFBTHYXHDENE-DQEYMECFSA-N

Alternative Forms

1. Parent:

   

   ALA4471223

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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: 450.54

Molecular Weight (Monoisotopic): 450.2056

AlogP: 4.68

#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: 5.04

CX LogD: 5.04

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.47

Np Likeness Score: -1.20

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