ID: ALA2396673

Max Phase: Preclinical

Molecular Formula: C20H21NO3S

Molecular Weight: 355.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC12CCCc3cc(NC(=O)c4ccc(C(=O)O)s4)cc(c31)CCC2

Standard InChI:  InChI=1S/C20H21NO3S/c1-20-8-2-4-12-10-14(11-13(17(12)20)5-3-9-20)21-18(22)15-6-7-16(25-15)19(23)24/h6-7,10-11H,2-5,8-9H2,1H3,(H,21,22)(H,23,24)

Standard InChI Key:  AQFPDSQQKKJYJG-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: 355.46

Molecular Weight (Monoisotopic): 355.1242

AlogP: 4.63

#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: 3.29

CX Basic pKa:

CX LogP: 5.30

CX LogD: 1.87

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.84

Np Likeness Score: -0.47

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