N-(6-(2-hydroxyethoxy)-5-phenylpyrimidin-4-yl)-4-(trifluoromethyl)benzenesulfonamide

ID: ALA5272983

Chembl Id: CHEMBL5272983

Max Phase: Preclinical

Molecular Formula: C19H16F3N3O4S

Molecular Weight: 439.42

Names and Identifiers

Canonical SMILES:  O=S(=O)(Nc1ncnc(OCCO)c1-c1ccccc1)c1ccc(C(F)(F)F)cc1

Standard InChI:  InChI=1S/C19H16F3N3O4S/c20-19(21,22)14-6-8-15(9-7-14)30(27,28)25-17-16(13-4-2-1-3-5-13)18(24-12-23-17)29-11-10-26/h1-9,12,26H,10-11H2,(H,23,24,25)

Standard InChI Key:  AYBGSDCWWQMMJY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5272983

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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: 439.42

Molecular Weight (Monoisotopic): 439.0814

AlogP: 3.33

#Rotatable Bonds: 7

Polar Surface Area: 101.41

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.19

CX Basic pKa: 3.36

CX LogP: 3.40

CX LogD: 2.62

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.59

Np Likeness Score: -1.20

References

1. Zheng W, Wang Z, Jiang X, Zhao Q, Shen J..  (2020)  Targeted Drugs for Treatment of Pulmonary Arterial Hypertension: Past, Present, and Future Perspectives.,  63  (24.0): [PMID:33314936] [10.1021/acs.jmedchem.0c01093]

Source

Source(1):

• Scientific Literature