4-(4-isopropoxybenzamido)-5-(4-isopropoxyphenyl)-1-(4-phenoxyphenyl)-1H-pyrazole-3-carboxylate acid

ID: ALA3799447

Chembl Id: CHEMBL3799447

PubChem CID: 127045927

Max Phase: Preclinical

Molecular Formula: C35H33N3O6

Molecular Weight: 591.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)Oc1ccc(C(=O)Nc2c(C(=O)O)nn(-c3ccc(Oc4ccccc4)cc3)c2-c2ccc(OC(C)C)cc2)cc1

Standard InChI:  InChI=1S/C35H33N3O6/c1-22(2)42-28-16-10-24(11-17-28)33-31(36-34(39)25-12-18-29(19-13-25)43-23(3)4)32(35(40)41)37-38(33)26-14-20-30(21-15-26)44-27-8-6-5-7-9-27/h5-23H,1-4H3,(H,36,39)(H,40,41)

Standard InChI Key:  XMMSWQSSUYVMCR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3799447

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

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: 591.66

Molecular Weight (Monoisotopic): 591.2369

AlogP: 7.86

#Rotatable Bonds: 11

Polar Surface Area: 111.91

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.34

CX Basic pKa: ┄

CX LogP: 8.14

CX LogD: 4.72

Aromatic Rings: 5

Heavy Atoms: 44

QED Weighted: 0.16

Np Likeness Score: -0.94

References

1. Wang Z, Song T, Feng Y, Guo Z, Fan Y, Xu W, Liu L, Wang A, Zhang Z..  (2016)  Bcl-2/MDM2 Dual Inhibitors Based on Universal Pyramid-Like α-Helical Mimetics.,  59  (7): [PMID:26982372] [10.1021/acs.jmedchem.5b01913]

Source

Source(1):

• Scientific Literature