ID: ALA5090079

Max Phase: Preclinical

Molecular Formula: C32H27F3O4S

Molecular Weight: 564.62

Molecule Type: Unknown

Representations

Canonical SMILES:  CS(=O)(=O)C1C[C@H]2C[C@@H]1C[C@@H]2c1ccc(-c2cc(C(=O)O)cc3cc(-c4ccc(C(F)(F)F)cc4)ccc23)cc1

Standard InChI:  InChI=1S/C32H27F3O4S/c1-40(38,39)30-17-23-13-24(30)15-28(23)19-2-4-20(5-3-19)29-16-25(31(36)37)14-22-12-21(8-11-27(22)29)18-6-9-26(10-7-18)32(33,34)35/h2-12,14,16,23-24,28,30H,13,15,17H2,1H3,(H,36,37)/t23-,24-,28-,30?/m1/s1

Standard InChI Key:  SDBDMKBHEWQXLQ-OKKLLPQHSA-N

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

Properties

Molecular Weight: 564.62

Molecular Weight (Monoisotopic): 564.1582

AlogP: 7.82

#Rotatable Bonds: 5

Polar Surface Area: 71.44

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.91

CX Basic pKa:

CX LogP: 6.79

CX LogD: 3.58

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.27

Np Likeness Score: -0.02

References

1. Wen Z, Salmaso V, Jung YH, Phung NB, Gopinatth V, Shah Q, Patterson AT, Randle JCR, Chen Z, Salvemini D, Lieberman DI, Whitehead GS, Karcz TP, Cook DN, Jacobson KA..  (2022)  Bridged Piperidine Analogues of a High Affinity Naphthalene-Based P2Y₁₄R Antagonist.,  65  (4.0): [PMID:35113556] [10.1021/acs.jmedchem.1c01964]

Source

Source(1):

• Scientific Literature