ID: ALA5198880

Max Phase: Preclinical

Molecular Formula: C24H23F3N4O

Molecular Weight: 440.47

Representations

Canonical SMILES:  Cc1nc2cnc3ccc(-c4ccc(O)c(C(F)(F)F)c4)cc3c2n1C1CCN(C)CC1

Standard InChI:  InChI=1S/C24H23F3N4O/c1-14-29-21-13-28-20-5-3-15(16-4-6-22(32)19(12-16)24(25,26)27)11-18(20)23(21)31(14)17-7-9-30(2)10-8-17/h3-6,11-13,17,32H,7-10H2,1-2H3

Standard InChI Key:  VUNDBTGQUNIPSI-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 440.47

Molecular Weight (Monoisotopic): 440.1824

AlogP: 5.55

#Rotatable Bonds: 2

Polar Surface Area: 54.18

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.20

CX Basic pKa: 9.21

CX LogP: 2.95

CX LogD: 2.33

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: -0.69

References

1. Liang X, Xie Y, Liu X, Xu H, Ren H, Tang S, Liu Q, Huang M, Shao X, Li C, Zhou Y, Geng M, Xie Z, Liu H..  (2022)  Discovery of Novel Imidazo[4,5-c]quinoline Derivatives to Treat Inflammatory Bowel Disease (IBD) by Inhibiting Multiple Proinflammatory Signaling Pathways and Restoring Intestinal Homeostasis.,  65  (18.0): [PMID:36053746] [10.1021/acs.jmedchem.2c00390]

Source

Source(1):

• Scientific Literature