ID: ALA2041379

Max Phase: Preclinical

Molecular Formula: C24H18F3NO4S

Molecular Weight: 473.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S(=O)(CC(F)(F)F)Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1

Standard InChI:  InChI=1S/C24H18F3NO4S/c25-24(26,27)14-33(31,32)28-19-5-1-4-18(12-19)23-21-9-7-16(11-17(21)8-10-22(23)30)15-3-2-6-20(29)13-15/h1-13,28-30H,14H2

Standard InChI Key:  RGAHPIOAYBBRAZ-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: 473.47

Molecular Weight (Monoisotopic): 473.0909

AlogP: 5.89

#Rotatable Bonds: 5

Polar Surface Area: 86.63

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.02

CX Basic pKa:

CX LogP: 5.13

CX LogD: 4.19

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.34

Np Likeness Score: -0.43

References

1. Henn C, Einspanier A, Marchais-Oberwinkler S, Frotscher M, Hartmann RW..  (2012)  Lead optimization of 17β-HSD1 inhibitors of the (hydroxyphenyl)naphthol sulfonamide type for the treatment of endometriosis.,  55  (7): [PMID:22380653] [10.1021/jm201735j]

Source

Source(1):

• Scientific Literature