ID: ALA4856952

Max Phase: Preclinical

Molecular Formula: C35H33N5O3

Molecular Weight: 571.68

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)c2cc(-c3ccc(O)cc3)ccc2O)cc1

Standard InChI:  InChI=1S/C35H33N5O3/c1-2-3-8-31-39-32-33(27-6-4-5-7-29(27)38-34(32)36)40(31)21-23-11-9-22(10-12-23)20-37-35(43)28-19-25(15-18-30(28)42)24-13-16-26(41)17-14-24/h4-7,9-19,41-42H,2-3,8,20-21H2,1H3,(H2,36,38)(H,37,43)

Standard InChI Key:  CIUMAEKVVCPSPX-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: 571.68

Molecular Weight (Monoisotopic): 571.2583

AlogP: 6.57

#Rotatable Bonds: 9

Polar Surface Area: 126.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.14

CX Basic pKa: 4.87

CX LogP: 7.33

CX LogD: 7.26

Aromatic Rings: 6

Heavy Atoms: 43

QED Weighted: 0.16

Np Likeness Score: -0.77

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