ID: ALA1774897

Max Phase: Preclinical

Molecular Formula: C23H15F3O5S2

Molecular Weight: 492.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CS(=O)(=O)c1cscc1-c1cc(C(=O)O)cc2cc(-c3ccc(OC(F)(F)F)cc3)ccc12

Standard InChI:  InChI=1S/C23H15F3O5S2/c1-33(29,30)21-12-32-11-20(21)19-10-16(22(27)28)9-15-8-14(4-7-18(15)19)13-2-5-17(6-3-13)31-23(24,25)26/h2-12H,1H3,(H,27,28)

Standard InChI Key:  LVZLAIVAPOSHEX-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 492.50

Molecular Weight (Monoisotopic): 492.0313

AlogP: 6.24

#Rotatable Bonds: 5

Polar Surface Area: 80.67

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.90

CX Basic pKa:

CX LogP: 5.97

CX LogD: 2.75

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.36

Np Likeness Score: -0.68

References

1. Gauthier JY, Belley M, Deschênes D, Fournier JF, Gagné S, Gareau Y, Hamel M, Hénault M, Hyjazie H, Kargman S, Lavallée G, Levesque JF, Li L, Mamane Y, Mancini J, Morin N, Mulrooney E, Robichaud J, Thérien M, Tranmer G, Wang Z, Wu J, Black WC..  (2011)  The identification of 4,7-disubstituted naphthoic acid derivatives as UDP-competitive antagonists of P2Y14.,  21  (10): [PMID:21507640] [10.1016/j.bmcl.2011.03.081]

Source

Source(1):

• Scientific Literature