N-(4-((3-cyclohexylpropyl)carbamoyl)benzyl)-1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide

ID: ALA4531775

Chembl Id: CHEMBL4531775

PubChem CID: 155546287

Max Phase: Preclinical

Molecular Formula: C28H31F3N4O2

Molecular Weight: 512.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCCCC1CCCCC1)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)cc1

Standard InChI:  InChI=1S/C28H31F3N4O2/c29-28(30,31)25-24(19-34-35(25)23-11-5-2-6-12-23)27(37)33-18-21-13-15-22(16-14-21)26(36)32-17-7-10-20-8-3-1-4-9-20/h2,5-6,11-16,19-20H,1,3-4,7-10,17-18H2,(H,32,36)(H,33,37)

Standard InChI Key:  HMPXSYOFBMBHDF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4531775

   SR-321

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: 512.58

Molecular Weight (Monoisotopic): 512.2399

AlogP: 5.91

#Rotatable Bonds: 9

Polar Surface Area: 76.02

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.41

CX Basic pKa: 0.17

CX LogP: 5.66

CX LogD: 5.66

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.35

Np Likeness Score: -1.41

References

1. Röhm S, Berger BT, Schröder M, Chaikuad A, Winkel R, Hekking KFW, Benningshof JJC, Müller G, Tesch R, Kudolo M, Forster M, Laufer S, Knapp S..  (2019)  Fast Iterative Synthetic Approach toward Identification of Novel Highly Selective p38 MAP Kinase Inhibitors.,  62  (23): [PMID:31702918] [10.1021/acs.jmedchem.9b01227]

2. SGC Frankfurt.  (2021)  Data for DCP probe SR-318,  [10.6019/CHEMBL4507315]

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

4. Röhm S, Berger BT, Schröder M, Chatterjee D, Mathea S, Joerger AC, Pinkas DM, Bufton JC, Tjaden A, Kovooru L, Kudolo M, Pohl C, Bullock AN, Müller S, Laufer S, Knapp S..  (2021)  Development of a Selective Dual Discoidin Domain Receptor (DDR)/p38 Kinase Chemical Probe.,  64  (18.0): [PMID:34506142] [10.1021/acs.jmedchem.1c00868]

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

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

7. EUbOPEN.  (2023)  Affinity On-target Cellular Literature for EUbOPEN Chemogenomics Library wave 3,  [10.6019/CHEMBL5210121]

8. 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