disodium[2-[2-benzyl-3-(4-chlorophenyl)-7-oxo-4H-pyrazolo[1,5-a]pyrimidin-6-yl]-5-fluoro-phenyl]phosphate

ID: ALA5086167

Chembl Id: CHEMBL5086167

PubChem CID: 166631660

Max Phase: Preclinical

Molecular Formula: C25H16ClFN3Na2O5P

Molecular Weight: 525.86

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1c(-c2ccc(F)cc2OP(=O)([O-])[O-])c[nH]c2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)nn12.[Na+].[Na+]

Standard InChI:  InChI=1S/C25H18ClFN3O5P.2Na/c26-17-8-6-16(7-9-17)23-21(12-15-4-2-1-3-5-15)29-30-24(23)28-14-20(25(30)31)19-11-10-18(27)13-22(19)35-36(32,33)34;;/h1-11,13-14,28H,12H2,(H2,32,33,34);;/q;2*+1/p-2

Standard InChI Key:  PVBLIVZTSWOOKK-UHFFFAOYSA-L

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: 525.86

Molecular Weight (Monoisotopic): 525.0657

AlogP: 5.21

#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: 1.75

CX Basic pKa: 0.36

CX LogP: 5.16

CX LogD: 2.05

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.26

Np Likeness Score: -0.55

References

1.  (2021)  Arf6 inhibitors and related methods, 

Source

Source(1):

• Patent Bioactivity Data