ID: ALA3786340

Max Phase: Preclinical

Molecular Formula: C23H28O4S

Molecular Weight: 400.54

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C23H28O4S/c1-22(2)13-14-23(3,4)20-15-18(10-11-19(20)22)28(26,27)17-8-5-16(6-9-17)7-12-21(24)25/h5-6,8-11,15H,7,12-14H2,1-4H3,(H,24,25)

Standard InChI Key:  WCHWNJSOINAPDZ-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: 400.54

Molecular Weight (Monoisotopic): 400.1708

AlogP: 4.89

#Rotatable Bonds: 5

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: 3.14

CX Basic pKa:

CX LogP: 5.64

CX LogD: 2.18

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.78

Np Likeness Score: -0.09

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