ID: ALA1450407

Max Phase: Preclinical

Molecular Formula: C24H29N3O4S

Molecular Weight: 455.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(=O)C3CC3)CC2)cc1

Standard InChI:  InChI=1S/C24H29N3O4S/c1-17-15-19-16-22(9-10-23(19)27(17)24(28)18-3-4-18)32(29,30)26-13-11-25(12-14-26)20-5-7-21(31-2)8-6-20/h5-10,16-18H,3-4,11-15H2,1-2H3

Standard InChI Key:  QLOJMSMDZZINTJ-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: 455.58

Molecular Weight (Monoisotopic): 455.1879

AlogP: 2.89

#Rotatable Bonds: 5

Polar Surface Area: 70.16

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.02

CX LogP: 2.95

CX LogD: 2.95

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.69

Np Likeness Score: -1.70

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. Khan PM, Correa RG, Divlianska DB, Peddibhotla S, Sessions EH, Magnuson G, Brown B, Suyama E, Yuan H, Mangravita-Novo A, Vicchiarelli M, Su Y, Vasile S, Smith LH, Diaz PW, Reed JC, Roth GP..  (2011)  Identification of Inhibitors of NOD1-Induced Nuclear Factor-κB Activation.,  2  (10): [PMID:22003428] [10.1021/ml200158b]

4. Jakopin Ž..  (2014)  Nucleotide-binding oligomerization domain (NOD) inhibitors: a rational approach toward inhibition of NOD signaling pathway.,  57  (16): [PMID:24707857] [10.1021/jm401841p]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays