[2-[2-benzyl-3-(4-chlorophenyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]-5-methyl-phenyl]dihydrogen phosphate

ID: ALA5092638

Chembl Id: CHEMBL5092638

PubChem CID: 137549344

Max Phase: Preclinical

Molecular Formula: C26H21ClN3O5P

Molecular Weight: 521.90

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2cc(=O)[nH]c3c(-c4ccc(Cl)cc4)c(Cc4ccccc4)nn23)c(OP(=O)(O)O)c1

Standard InChI:  InChI=1S/C26H21ClN3O5P/c1-16-7-12-20(23(13-16)35-36(32,33)34)22-15-24(31)28-26-25(18-8-10-19(27)11-9-18)21(29-30(22)26)14-17-5-3-2-4-6-17/h2-13,15H,14H2,1H3,(H,28,31)(H2,32,33,34)

Standard InChI Key:  BKVOHWIPRBKZCC-UHFFFAOYSA-N

Alternative Forms

1. Alternative Forms:

   

   ALA5092638

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2. Parent:

   

   ALA5092638

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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: 521.90

Molecular Weight (Monoisotopic): 521.0907

AlogP: 5.38

#Rotatable Bonds: 6

Polar Surface Area: 116.92

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.76

CX Basic pKa: ┄

CX LogP: 5.10

CX LogD: 1.97

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.26

Np Likeness Score: -0.42

References

1.  (2021)  Arf6 inhibitors and related methods, 

Source

Source(1):

• Patent Bioactivity Data