ID: ALA1608015

Max Phase: Preclinical

Molecular Formula: C28H29ClF3N3O4S

Molecular Weight: 596.07

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(C)c(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)c(C)c1

Standard InChI:  InChI=1S/C28H29ClF3N3O4S/c1-16-13-17(2)22(18(3)14-16)6-8-25-26(19(4)34-39-25)40(37,38)35-11-9-20(10-12-35)27(36)33-21-5-7-24(29)23(15-21)28(30,31)32/h5-8,13-15,20H,9-12H2,1-4H3,(H,33,36)/b8-6+

Standard InChI Key:  FKCXKENGLKTKGA-SOFGYWHQSA-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: 596.07

Molecular Weight (Monoisotopic): 595.1519

AlogP: 6.79

#Rotatable Bonds: 6

Polar Surface Area: 92.51

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.78

CX Basic pKa:

CX LogP: 6.31

CX LogD: 6.31

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.34

Np Likeness Score: -1.88

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays