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Compounds
ALA1275841

(3R,4S,5R,6S)-6-(3-benzamido-8-chloro-4-hydroxy-2-oxo-2H-chromen-7-yloxy)-5-hydroxy-3-methoxy-2,2-dimethyltetrahydro-2H-pyran-4-yl 5-methyl-1H-pyrrole-2-carboxylate

ID: ALA1275841

Chembl Id: CHEMBL1275841

PubChem CID: 54732401

Max Phase: Preclinical

Molecular Formula: C30H29ClN2O10

Molecular Weight: 613.02

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccccc4)c(=O)oc3c2Cl)OC1(C)C

Standard InChI: InChI=1S/C30H29ClN2O10/c1-14-10-12-17(32-14)27(37)42-24-22(35)29(43-30(2,3)25(24)39-4)40-18-13-11-16-21(34)20(28(38)41-23(16)19(18)31)33-26(36)15-8-6-5-7-9-15/h5-13,22,24-25,29,32,34-35H,1-4H3,(H,33,36)/t22-,24+,25-,29-/m1/s1

Standard InChI Key: KTLDPFKEVRZUGA-RUEQBBCHSA-N

Alternative Forms

Parent:

ALA1275841
(3R,4S,5R,6S)-6-(3-benzamido-8-chloro-4-hydroxy-2-oxo-2H-chromen-7-yloxy)-5-hydroxy-3-methoxy-2,2-dimethyltetrahydro-2H-pyran-4-yl 5-methyl-1H-pyrrole-2-carboxylate

Associated Targets(non-human)

sulA Cell division inhibitor sulA (43 Activities)

Discover Target: sulA

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

gyrA DNA gyrase subunit A (187 Activities)

Discover Target: gyrA

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

gyrB DNA gyrase subunit B (290 Activities)

Discover Target: gyrB

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: 613.02	Molecular Weight (Monoisotopic): 612.1511	AlogP: 4.16	#Rotatable Bonds: 7
Polar Surface Area: 169.55	Molecular Species: ACID	HBA: 10	HBD: 4
#RO5 Violations: 1	HBA (Lipinski): 12	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 5.15	CX Basic pKa:	CX LogP: 3.52	CX LogD: 1.37
Aromatic Rings: 4	Heavy Atoms: 43	QED Weighted: 0.18	Np Likeness Score: 0.71

References

1. Anderle C, Stieger M, Burrell M, Reinelt S, Maxwell A, Page M, Heide L.. (2008) Biological activities of novel gyrase inhibitors of the aminocoumarin class., 52 (6): [PMID:18347114] [10.1128/aac.01235-07]

Source

Source(1):

Scientific Literature