ID: ALA2398377

Max Phase: Preclinical

Molecular Formula: C20H20N2O3

Molecular Weight: 336.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1cc2c3c(c1)CCCC3CCC2)c1ccc(C(=O)O)nc1

Standard InChI:  InChI=1S/C20H20N2O3/c23-19(15-7-8-17(20(24)25)21-11-15)22-16-9-13-5-1-3-12-4-2-6-14(10-16)18(12)13/h7-12H,1-6H2,(H,22,23)(H,24,25)

Standard InChI Key:  OAOPNICFAVZYDG-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: 336.39

Molecular Weight (Monoisotopic): 336.1474

AlogP: 3.79

#Rotatable Bonds: 3

Polar Surface Area: 79.29

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 0.84

CX Basic pKa: 5.81

CX LogP: 2.54

CX LogD: 1.09

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.89

Np Likeness Score: -0.80

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