methyl 3-((4-(3,5-dichlorobenzyloxy)-1H-indazol-3-yl)methylamino)cyclohexanecarboxylate

Names and Identifiers

Canonical SMILES: COC(=O)C1CCCC(NCc2n[nH]c3cccc(OCc4cc(Cl)cc(Cl)c4)c23)C1

Standard InChI: InChI=1S/C23H25Cl2N3O3/c1-30-23(29)15-4-2-5-18(10-15)26-12-20-22-19(27-28-20)6-3-7-21(22)31-13-14-8-16(24)11-17(25)9-14/h3,6-9,11,15,18,26H,2,4-5,10,12-13H2,1H3,(H,27,28)

Standard InChI Key: KKJAWHLIVLFJIM-UHFFFAOYSA-N

Molfile:

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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   12.9142  -12.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6291  -12.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3456  -12.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7928  -10.3425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6273  -11.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3450  -11.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9527  -10.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6079  -10.2484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776  -11.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2001  -10.3004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0251  -10.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0600  -12.8019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7745  -12.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4890  -12.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4850  -13.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1988  -14.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9142  -13.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9114  -12.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1971  -12.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6243  -12.3814    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.1985  -14.8636    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.4218  -11.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2431  -11.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6694  -10.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2683   -9.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4408   -9.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6933   -8.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5181   -8.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2933   -8.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9181   -9.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  7  1  0
  6  1  1  0
  6  7  2  0
  5  6  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
  4 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 19 21  1  0
 17 22  1  0
 12 23  1  0
 12 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 29 31  1  0
M  END

Alternative Forms

Parent:

ALA2181054
methyl 3-[[4-[(3,5-dichlorophenyl)methoxy]-2H-indazol-3-yl]methylamino]cyclohexane-1-carboxylate

Associated Targets(non-human)

Enterococcus sp. (726 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Staphylococcus sp. (496 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: 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: 462.38	Molecular Weight (Monoisotopic): 461.1273	AlogP: 5.27	#Rotatable Bonds: 7
Polar Surface Area: 76.24	Molecular Species: NEUTRAL	HBA: 5	HBD: 2
#RO5 Violations: 1	HBA (Lipinski): 6	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 12.43	CX Basic pKa: 8.07	CX LogP: 4.88	CX LogD: 4.12
Aromatic Rings: 3	Heavy Atoms: 31	QED Weighted: 0.47	Np Likeness Score: -0.77

References

1. Škedelj V, Tomašić T, Mašič LP, Zega A.. (2011) ATP-binding site of bacterial enzymes as a target for antibacterial drug design., 54 (4): [PMID:21235241] [10.1021/jm101121s]

Source

Source(1):

Scientific Literature