ID: ALA2398353

Max Phase: Preclinical

Molecular Formula: C19H19NO3S

Molecular Weight: 341.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccc(C(=O)O)s1)c1cc2c3c(c1)CCCC3CCC2

Standard InChI:  InChI=1S/C19H19NO3S/c21-18(20-16-8-7-15(24-16)19(22)23)14-9-12-5-1-3-11-4-2-6-13(10-14)17(11)12/h7-11H,1-6H2,(H,20,21)(H,22,23)

Standard InChI Key:  DRMAQGPOUBJNLI-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: 341.43

Molecular Weight (Monoisotopic): 341.1086

AlogP: 4.45

#Rotatable Bonds: 3

Polar Surface Area: 66.40

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.34

CX Basic pKa:

CX LogP: 5.04

CX LogD: 1.62

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.87

Np Likeness Score: -0.69

References

1. Amano Y, Noguchi M, Nakagomi M, Muratake H, Fukasawa H, Shudo K..  (2013)  Design, synthesis and evaluation of retinoids with novel bulky hydrophobic partial structures.,  21  (14): [PMID:23685180] [10.1016/j.bmc.2013.04.053]

Source

Source(1):

• Scientific Literature