3-{5-[1-(1-cyclopropyl-3-carboxy-6-fluoro-4-oxo-7-quinolyl)-3-(1,3-diazabicyclononyl)]pentyl}-6-(3-ethyl-4-methylanilino)-uracil

ID: ALA203701

PubChem CID: 11657877

Max Phase: Preclinical

Molecular Formula: C38H45FN6O5

Molecular Weight: 684.81

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CCc1cc(Nc2cc(=O)n(CCCCCN3CC4CCCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)C4C3)c(=O)[nH]2)ccc1C

Standard InChI: InChI=1S/C38H45FN6O5/c1-3-24-16-26(10-9-23(24)2)40-34-19-35(46)44(38(50)41-34)14-6-4-5-13-42-20-25-8-7-15-43(33(25)22-42)32-18-31-28(17-30(32)39)36(47)29(37(48)49)21-45(31)27-11-12-27/h9-10,16-19,21,25,27,33,40H,3-8,11-15,20,22H2,1-2H3,(H,41,50)(H,48,49)

Standard InChI Key: MVSJSTSMTQLHJA-UHFFFAOYSA-N

Molfile:

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M  END

Associated Targets(non-human)

polC DNA polymerase III (243 Activities)

Discover Target: polC

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

Bacillus subtilis (32866 Activities)

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Staphylococcus aureus (210822 Activities)

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

Enterococcus faecalis (29875 Activities)

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

Enterococcus faecium (13803 Activities)

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

Escherichia coli (133304 Activities)

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

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

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

Calculated Properties

Molecular Weight: 684.81	Molecular Weight (Monoisotopic): 684.3435	AlogP: 5.41	#Rotatable Bonds: 12
Polar Surface Area: 132.67	Molecular Species: ZWITTERION	HBA: 9	HBD: 3
#RO5 Violations: 2	HBA (Lipinski): 11	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 5.50	CX Basic pKa: 8.70	CX LogP: 3.14	CX LogD: 3.14
Aromatic Rings: 4	Heavy Atoms: 50	QED Weighted: 0.17	Np Likeness Score: -0.79

References

1. Zhi C, Long ZY, Manikowski A, Comstock J, Xu WC, Brown NC, Tarantino PM, Holm KA, Dix EJ, Wright GE, Barnes MH, Butler MM, Foster KA, LaMarr WA, Bachand B, Bethell R, Cadilhac C, Charron S, Lamothe S, Motorina I, Storer R.. (2006) Hybrid antibacterials. DNA polymerase-topoisomerase inhibitors., 49 (4): [PMID:16480282] [10.1021/jm0510023]

3-{5-[1-(1-cyclopropyl-3-carboxy-6-fluoro-4-oxo-7-quinolyl)-3-(1,3-diazabicyclononyl)]pentyl}-6-(3-ethyl-4-methylanilino)-uracil

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source