ID: ALA5202233

Max Phase: Preclinical

Molecular Formula: C27H24F2N4O5S

Molecular Weight: 554.58

Representations

Canonical SMILES:  COc1cccc(OC)c1-n1c(-c2csc(C)n2)nc(=O)c(C(=O)N2CCC(c3ccc(F)cc3F)C2)c1O

Standard InChI:  InChI=1S/C27H24F2N4O5S/c1-14-30-19(13-39-14)24-31-25(34)22(27(36)33(24)23-20(37-2)5-4-6-21(23)38-3)26(35)32-10-9-15(12-32)17-8-7-16(28)11-18(17)29/h4-8,11,13,15,36H,9-10,12H2,1-3H3

Standard InChI Key:  QUKHSBMSXSWOPH-UHFFFAOYSA-N

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

Properties

Molecular Weight: 554.58

Molecular Weight (Monoisotopic): 554.1435

AlogP: 4.30

#Rotatable Bonds: 6

Polar Surface Area: 106.78

Molecular Species: ACID

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.20

CX Basic pKa: 2.01

CX LogP: 3.34

CX LogD: 2.12

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.38

Np Likeness Score: -1.19

References

1. Meng W, Pi Z, Brigance R, Rossi KA, Schumacher WA, Bostwick JS, Gargalovic PS, Onorato JM, Luk CE, Generaux CN, Wang T, Wexler RR, Finlay HJ..  (2021)  Identification of a Hydroxypyrimidinone Compound (21) as a Potent APJ Receptor Agonist for the Potential Treatment of Heart Failure.,  64  (24.0): [PMID:34855405] [10.1021/acs.jmedchem.1c01504]

Source

Source(1):

• Scientific Literature