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

ID: ALA5082039

Chembl Id: CHEMBL5082039

PubChem CID: 166629548

Max Phase: Preclinical

Molecular Formula: C26H19ClN3Na2O5P

Molecular Weight: 521.90

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2c[nH]c3c(-c4ccc(Cl)cc4)c(Cc4ccccc4)nn3c2=O)c(OP(=O)([O-])[O-])c1.[Na+].[Na+]

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

Standard InChI Key:  UWMDIVNYWHXNOQ-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: 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: 0.44

CX LogP: 5.53

CX LogD: 2.42

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.26

Np Likeness Score: -0.36

References

1.  (2021)  Arf6 inhibitors and related methods, 

Source

Source(1):

• Patent Bioactivity Data