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

ID: ALA4455709

Chembl Id: CHEMBL4455709

PubChem CID: 155525108

Max Phase: Preclinical

Molecular Formula: C26H29FN4O2

Molecular Weight: 448.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCn1nc(C)c2c1N(CC)C(=O)[C@@H](NC(=O)c1cccc(C)c1)[C@H]2c1ccc(F)cc1

Standard InChI:  InChI=1S/C26H29FN4O2/c1-5-14-31-25-21(17(4)29-31)22(18-10-12-20(27)13-11-18)23(26(33)30(25)6-2)28-24(32)19-9-7-8-16(3)15-19/h7-13,15,22-23H,5-6,14H2,1-4H3,(H,28,32)/t22-,23-/m0/s1

Standard InChI Key:  UEWLLTPQKUNFNQ-GOTSBHOMSA-N

Alternative Forms

1. Parent:

   

   ALA4455709

   ---

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: 448.54

Molecular Weight (Monoisotopic): 448.2275

AlogP: 4.35

#Rotatable Bonds: 6

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: 2.60

CX LogP: 4.12

CX LogD: 4.12

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.61

Np Likeness Score: -1.41

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