ID: ALA2398378

Max Phase: Preclinical

Molecular Formula: C21H22N2O3

Molecular Weight: 350.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC12CCCc3cc(NC(=O)c4ccc(C(=O)O)nc4)cc(c31)CCC2

Standard InChI:  InChI=1S/C21H22N2O3/c1-21-8-2-4-13-10-16(11-14(18(13)21)5-3-9-21)23-19(24)15-6-7-17(20(25)26)22-12-15/h6-7,10-12H,2-5,8-9H2,1H3,(H,23,24)(H,25,26)

Standard InChI Key:  BCLVLWCSJJEVKO-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: 350.42

Molecular Weight (Monoisotopic): 350.1630

AlogP: 3.96

#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: 2.84

CX LogD: 1.39

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.88

Np Likeness Score: -0.49

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