(3S)-3-(2-Benzyl-7-oxo-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]-pyridin-6-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4(5H)-one

ID: ALA4088216

Chembl Id: CHEMBL4088216

PubChem CID: 135308996

Max Phase: Preclinical

Molecular Formula: C23H22N4O3

Molecular Weight: 402.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21

Standard InChI:  InChI=1S/C23H22N4O3/c1-25-18-9-5-6-10-20(18)30-15-19(22(25)28)27-12-11-17-14-26(24-21(17)23(27)29)13-16-7-3-2-4-8-16/h2-10,14,19H,11-13,15H2,1H3/t19-/m0/s1

Standard InChI Key:  MAHFVAHPQSLLJF-IBGZPJMESA-N

Alternative Forms

1. Parent:

   

   ALA4088216

   TP-030-1

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: Yes

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 402.45

Molecular Weight (Monoisotopic): 402.1692

AlogP: 2.35

#Rotatable Bonds: 3

Polar Surface Area: 67.67

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.89

CX Basic pKa: ┄

CX LogP: 2.51

CX LogD: 2.51

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.67

Np Likeness Score: -0.76

References

1. Yoshikawa M, Saitoh M, Katoh T, Seki T, Bigi SV, Shimizu Y, Ishii T, Okai T, Kuno M, Hattori H, Watanabe E, Saikatendu KS, Zou H, Nakakariya M, Tatamiya T, Nakada Y, Yogo T..  (2018)  Discovery of 7-Oxo-2,4,5,7-tetrahydro-6 H-pyrazolo[3,4- c]pyridine Derivatives as Potent, Orally Available, and Brain-Penetrating Receptor Interacting Protein 1 (RIP1) Kinase Inhibitors: Analysis of Structure-Kinetic Relationships.,  61  (6): [PMID:29485864] [10.1021/acs.jmedchem.7b01647]

2. SGC Frankfurt.  (2021)  Data for DCP probe TP-030-1,  [10.6019/CHEMBL4507327]

3.  (2021)  EUbOPEN Chemogenomics Library wave 1,  [10.6019/CHEMBL4689842]

4. EUbOPEN.  (2022)  EUbOPEN Chemogenomics Library wave 2 - DSF,  [10.6019/CHEMBL5060014]

5. EUbOPEN.  (2023)  Affinity Phenotypic Cellular Literature for EUbOPEN Chemogenomics Library wave 3,  [10.6019/CHEMBL5209897]

6. EUbOPEN.  (2023)  Affinity Biochemical Literature for EUbOPEN Chemogenomics Library wave 3,  [10.6019/CHEMBL5210307]

7. EUbOPEN.  (2023)  Selectivity Literature for EUbOPEN Chemogenomics Library wave 3,  [10.6019/CHEMBL5212743]

Source

Source(4):

• Scientific Literature
• Donated Chemical Probes - SGC Frankfurt
• EUbOPEN Chemogenomic Library
• Literature data from EUbOPEN Chemogenomic Library