ID: ALA3785557

Max Phase: Preclinical

Molecular Formula: C22H26O4S

Molecular Weight: 386.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)CCC(C)(C)c2cc(S(=O)(=O)c3ccc(CC(=O)O)cc3)ccc21

Standard InChI:  InChI=1S/C22H26O4S/c1-21(2)11-12-22(3,4)19-14-17(9-10-18(19)21)27(25,26)16-7-5-15(6-8-16)13-20(23)24/h5-10,14H,11-13H2,1-4H3,(H,23,24)

Standard InChI Key:  KKSJTCFCBMZBTB-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: 386.51

Molecular Weight (Monoisotopic): 386.1552

AlogP: 4.50

#Rotatable Bonds: 4

Polar Surface Area: 71.44

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.08

CX Basic pKa:

CX LogP: 5.19

CX LogD: 1.73

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.84

Np Likeness Score: -0.21

References

1. Diaz P, Huang W, Keyari CM, Buttrick B, Price L, Guilloteau N, Tripathy S, Sperandio VG, Fronczek FR, Astruc-Diaz F, Isoherranen N..  (2016)  Development and Characterization of Novel and Selective Inhibitors of Cytochrome P450 CYP26A1, the Human Liver Retinoic Acid Hydroxylase.,  59  (6): [PMID:26918322] [10.1021/acs.jmedchem.5b01780]

Source

Source(1):

• Scientific Literature