ID: ALA4858508

Max Phase: Preclinical

Molecular Formula: C31H34N6O3

Molecular Weight: 538.65

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)NCCc2ccc(O)c(O)c2)cc1

Standard InChI:  InChI=1S/C31H34N6O3/c1-2-3-8-27-36-28-29(23-6-4-5-7-24(23)35-30(28)32)37(27)19-22-11-9-21(10-12-22)18-34-31(40)33-16-15-20-13-14-25(38)26(39)17-20/h4-7,9-14,17,38-39H,2-3,8,15-16,18-19H2,1H3,(H2,32,35)(H2,33,34,40)

Standard InChI Key:  XIUYQOKKDQPUCV-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 538.65

Molecular Weight (Monoisotopic): 538.2692

AlogP: 5.01

#Rotatable Bonds: 10

Polar Surface Area: 138.32

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.29

CX Basic pKa: 4.87

CX LogP: 5.08

CX LogD: 5.08

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.16

Np Likeness Score: -0.75

References

1. Kimani FW, Manna S, Moser B, Shen J, Nihesh N, Esser-Kahn AP..  (2021)  Improving the Adjuvanticity of Small Molecule Immune Potentiators Using Covalently Linked NF-κB Modulators.,  12  (9.0): [PMID:34527180] [10.1021/acsmedchemlett.1c00267]

Source

Source(1):

• Scientific Literature