N-[1-[3-[[4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonyl-4-piperidyl]-4-[(2,4,6-trichlorobenzoyl)amino]-1H-pyrazole-3-carboxamide

ID: ALA4580787

Cas Number: 2364489-81-4

PubChem CID: 138454780

Product Number: F288523, Order Now?

Max Phase: Preclinical

Molecular Formula: C28H30Cl3N7O5S

Molecular Weight: 683.02

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)C/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cc(Cl)cc3Cl)CC2)c1

Standard InChI:  InChI=1S/C28H30Cl3N7O5S/c1-37(2)10-4-7-24(39)33-19-5-3-6-20(15-19)44(42,43)38-11-8-18(9-12-38)34-28(41)26-23(16-32-36-26)35-27(40)25-21(30)13-17(29)14-22(25)31/h3-7,13-16,18H,8-12H2,1-2H3,(H,32,36)(H,33,39)(H,34,41)(H,35,40)/b7-4+

Standard InChI Key:  HZPYSAHDRSBARR-QPJJXVBHSA-N

Molfile:  

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M  END

Alternative Forms

1. Alternative Forms:

   

   ALA4580787

   ---

2. Parent:

   

   ALA4580787

   FMF-04-159-2

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: 683.02

Molecular Weight (Monoisotopic): 681.1095

AlogP: 4.26

#Rotatable Bonds: 10

Polar Surface Area: 156.60

Molecular Species: BASE

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.75

CX Basic pKa: 8.80

CX LogP: 3.87

CX LogD: 2.54

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.23

Np Likeness Score: -1.73

References

1. Sánchez-Martínez C, Lallena MJ, Sanfeliciano SG, de Dios A..  (2019)  Cyclin dependent kinase (CDK) inhibitors as anticancer drugs: Recent advances (2015-2019).,  29  (20): [PMID:31477350] [10.1016/j.bmcl.2019.126637]

2. Xie Z, Hou S, Yang X, Duan Y, Han J, Wang Q, Liao C..  (2022)  Lessons Learned from Past Cyclin-Dependent Kinase Drug Discovery Efforts.,  65  (9.0): [PMID:35235745] [10.1021/acs.jmedchem.1c02190]

3. EUbOPEN.  (2023)  EUbOPEN Chemogenomics Library - Multiplex,  [10.6019/CHEMBL5303300]

4. EUbOPEN.  (2023)  EUbOPEN Chemogenomics Library - IncuCyte,  [10.6019/CHEMBL5303304]

5. EUbOPEN.  (2023)  Tm Shift (DSF) assay results for EUbOPEN Chemogenomics Library,  [10.6019/CHEMBL5308504]

Source

Source(2):

• Scientific Literature
• EUbOPEN Chemogenomic Library