ID: ALA1732337

Max Phase: Preclinical

Molecular Formula: C23H26N4O5S

Molecular Weight: 470.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1Cc2cc(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc2N1C(=O)C1CC1

Standard InChI:  InChI=1S/C23H26N4O5S/c1-16-14-18-15-21(8-9-22(18)26(16)23(28)17-2-3-17)33(31,32)25-12-10-24(11-13-25)19-4-6-20(7-5-19)27(29)30/h4-9,15-17H,2-3,10-14H2,1H3

Standard InChI Key:  BMUZQPIUADMFQB-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: 470.55

Molecular Weight (Monoisotopic): 470.1624

AlogP: 2.79

#Rotatable Bonds: 5

Polar Surface Area: 104.07

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.04

CX LogD: 3.04

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.49

Np Likeness Score: -1.94

References

1. PubChem BioAssay data set, 

2. 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]

3. 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