(2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl)(4-(2-((thiophen-2-ylmethyl)amino)benzoyl)piperazin-1-yl)methanone

ID: ALA5281176

Max Phase: Preclinical

Molecular Formula: C38H36N6O5S

Molecular Weight: 688.81

Names and Identifiers

Canonical SMILES:  COc1cc(-c2cc(C(=O)N3CCN(C(=O)c4ccccc4NCc4cccs4)CC3)nc3cc(-c4ccccc4)nn23)cc(OC)c1OC

Standard InChI:  InChI=1S/C38H36N6O5S/c1-47-33-20-26(21-34(48-2)36(33)49-3)32-22-31(40-35-23-30(41-44(32)35)25-10-5-4-6-11-25)38(46)43-17-15-42(16-18-43)37(45)28-13-7-8-14-29(28)39-24-27-12-9-19-50-27/h4-14,19-23,39H,15-18,24H2,1-3H3

Standard InChI Key:  KFUIJMKWWLYYFD-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5281176

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 688.81

Molecular Weight (Monoisotopic): 688.2468

AlogP: 6.36

#Rotatable Bonds: 10

Polar Surface Area: 110.53

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 1.74

CX LogP: 6.15

CX LogD: 6.15

Aromatic Rings: 6

Heavy Atoms: 50

QED Weighted: 0.18

Np Likeness Score: -1.48

References

1. Hammouda MM, Gaffer HE, Elattar KM..  (2022)  Insights into the medicinal chemistry of heterocycles integrated with a pyrazolo[1,5-a]pyrimidine scaffold.,  13  (10.0): [PMID:36325400] [10.1039/d2md00192f]

Source

Source(1):

• Scientific Literature