ID: ALA3402424

Max Phase: Preclinical

Molecular Formula: C17H17ClO7S

Molecular Weight: 400.84

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(S(C)(=O)=O)=CC(=O)C[C@H]1C

Standard InChI:  InChI=1S/C17H17ClO7S/c1-8-5-9(19)6-12(26(4,21)22)17(8)16(20)13-10(23-2)7-11(24-3)14(18)15(13)25-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1

Standard InChI Key:  PQROFVLRHSPJER-RBHXEPJQSA-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: 400.84

Molecular Weight (Monoisotopic): 400.0384

AlogP: 2.21

#Rotatable Bonds: 3

Polar Surface Area: 95.97

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.20

CX LogD: 1.20

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.77

Np Likeness Score: 1.13

References

1. Liéby-Muller F, Heudré Le Baliner Q, Grisoni S, Fournier E, Guilbaud N, Marion F..  (2015)  Synthesis and activities towards resistant cancer cells of sulfone and sulfoxide griseofulvin derivatives.,  25  (10): [PMID:25872984] [10.1016/j.bmcl.2015.03.081]

Source

Source(1):

• Scientific Literature