ID: ALA200061

Max Phase: Preclinical

Molecular Formula: C24H30O5

Molecular Weight: 398.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)COc1ccc(C(=O)c2ccc(OCC(C)C)c(CCC(=O)O)c2)cc1

Standard InChI:  InChI=1S/C24H30O5/c1-16(2)14-28-21-9-5-18(6-10-21)24(27)20-7-11-22(29-15-17(3)4)19(13-20)8-12-23(25)26/h5-7,9-11,13,16-17H,8,12,14-15H2,1-4H3,(H,25,26)

Standard InChI Key:  IXOKIWZMTKUQKC-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: 398.50

Molecular Weight (Monoisotopic): 398.2093

AlogP: 5.00

#Rotatable Bonds: 11

Polar Surface Area: 72.83

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.90

CX Basic pKa:

CX LogP: 5.69

CX LogD: 2.48

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.54

Np Likeness Score: -0.23

References

1. Tsuchida K, Chaki H, Takakura T, Kotsubo H, Tanaka T, Aikawa Y, Shiozawa S, Hirono S..  (2006)  Discovery of nonpeptidic small-molecule AP-1 inhibitors: lead hopping based on a three-dimensional pharmacophore model.,  49  (1): [PMID:16392794] [10.1021/jm050550d]

2. Ye N, Ding Y, Wild C, Shen Q, Zhou J..  (2014)  Small molecule inhibitors targeting activator protein 1 (AP-1).,  57  (16): [PMID:24831826] [10.1021/jm5004733]

Source

Source(1):

• Scientific Literature