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1-(4-((2-Chloroacridin-9-yl)amino)phenyl)-3-(4-chlorophenyl)urea ID: ALA3754374
PubChem CID: 127029788
Max Phase: Preclinical
Molecular Formula: C26H18Cl2N4O
Molecular Weight: 473.36
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: O=C(Nc1ccc(Cl)cc1)Nc1ccc(Nc2c3ccccc3nc3ccc(Cl)cc23)cc1
Standard InChI: InChI=1S/C26H18Cl2N4O/c27-16-5-8-19(9-6-16)30-26(33)31-20-12-10-18(11-13-20)29-25-21-3-1-2-4-23(21)32-24-14-7-17(28)15-22(24)25/h1-15H,(H,29,32)(H2,30,31,33)
Standard InChI Key: XIHLZVBEUGXADQ-UHFFFAOYSA-N
Molfile:
RDKit 2D
33 37 0 0 0 0 0 0 0 0999 V2000
-3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0058 3.0010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2905 3.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2869 5.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5840 6.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8849 5.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8887 3.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5915 3.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1844 6.0148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4849 5.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7844 6.0167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4858 4.0657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0849 5.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3847 6.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6831 5.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6816 3.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3818 3.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0835 3.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9360 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-12.7202 3.1641 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 6 2 0
5 4 2 0
4 1 1 0
5 6 1 0
6 7 1 0
7 10 2 0
9 8 2 0
8 5 1 0
9 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 9 1 0
8 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 16 1 0
19 22 1 0
22 23 1 0
23 24 1 0
23 25 2 0
24 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
31 26 1 0
1 32 1 0
29 33 1 0
M END Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 473.36Molecular Weight (Monoisotopic): 472.0858AlogP: 8.08#Rotatable Bonds: 4Polar Surface Area: 66.05Molecular Species: NEUTRALHBA: 3HBD: 3#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski): 1CX Acidic pKa: 11.75CX Basic pKa: 7.60CX LogP: 7.30CX LogD: 6.90Aromatic Rings: 5Heavy Atoms: 33QED Weighted: 0.23Np Likeness Score: -1.07
References 1. Medapi B, Meda N, Kulkarni P, Yogeeswari P, Sriram D.. (2016) Development of acridine derivatives as selective Mycobacterium tuberculosis DNA gyrase inhibitors., 24 (4): [PMID:26787274 ] [10.1016/j.bmc.2016.01.011 ]