ID: ALA4541986

Max Phase: Preclinical

Molecular Formula: C25H24N8

Molecular Weight: 436.52

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc(Nc2ccc3nc(C)cc(N)c3c2)nc(Nc2ccc3nc(C)cc(N)c3c2)n1

Standard InChI:  InChI=1S/C25H24N8/c1-13-8-20(26)18-11-16(4-6-22(18)28-13)31-24-10-15(3)30-25(33-24)32-17-5-7-23-19(12-17)21(27)9-14(2)29-23/h4-12H,1-3H3,(H2,26,28)(H2,27,29)(H2,30,31,32,33)

Standard InChI Key:  CNRRJWSSDCTLTQ-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: 436.52

Molecular Weight (Monoisotopic): 436.2124

AlogP: 5.15

#Rotatable Bonds: 4

Polar Surface Area: 127.66

Molecular Species: BASE

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.32

CX Basic pKa: 9.26

CX LogP: 3.25

CX LogD: 0.50

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.30

Np Likeness Score: -0.96

References

1. Chu XM, Wang C, Liu W, Liang LL, Gong KK, Zhao CY, Sun KL..  (2019)  Quinoline and quinolone dimers and their biological activities: An overview.,  161  [PMID:30343191] [10.1016/j.ejmech.2018.10.035]

2. Talukdar A, Mukherjee A, Bhattacharya D..  (2022)  Fascinating Transformation of SAM-Competitive Protein Methyltransferase Inhibitors from Nucleoside Analogues to Non-Nucleoside Analogues.,  65  (3.0): [PMID:35014841] [10.1021/acs.jmedchem.1c01208]

3. Van de Walle T, Cools L, Mangelinckx S, D'hooghe M..  (2021)  Recent contributions of quinolines to antimalarial and anticancer drug discovery research.,  226  [PMID:34655985] [10.1016/j.ejmech.2021.113865]

Source

Source(1):

• Scientific Literature