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Compounds
ALA1795953

rac-N-[3-(Cyclohexylmethylamino)propyl]-10-[(3-chlorophenyl)methyl]-10,11-dihydro-11-oxo-dibenzo-[b,f][1,4]-thiazepine-8-carboxamide-5-oxide

ID: ALA1795953

Chembl Id: CHEMBL1795953

PubChem CID: 3496652

Max Phase: Preclinical

Molecular Formula: C31H34ClN3O3S

Molecular Weight: 564.15

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CN(CCCNC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1[S+]2[O-])C1CCCCC1

Standard InChI: InChI=1S/C31H34ClN3O3S/c1-34(25-11-3-2-4-12-25)18-8-17-33-30(36)23-15-16-29-27(20-23)35(21-22-9-7-10-24(32)19-22)31(37)26-13-5-6-14-28(26)39(29)38/h5-7,9-10,13-16,19-20,25H,2-4,8,11-12,17-18,21H2,1H3,(H,33,36)

Standard InChI Key: TXKVTAKWTSZFNW-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA1795953
10-(3-chlorobenzyl)-N-{3-[cyclohexyl(methyl)amino]propyl}-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide 5-oxide

Associated Targets(non-human)

mshC L-cysteine:1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside ligase (54 Activities)

Discover Target: mshC

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

Mycobacterium tuberculosis (203094 Activities)

Explore this target

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

Vero (26788 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: 564.15	Molecular Weight (Monoisotopic): 563.2009	AlogP: 6.05	#Rotatable Bonds: 8
Polar Surface Area: 75.71	Molecular Species: BASE	HBA: 4	HBD: 1
#RO5 Violations: 2	HBA (Lipinski): 6	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 2
CX Acidic pKa: ┄	CX Basic pKa: 10.27	CX LogP: 5.05	CX LogD: 2.28
Aromatic Rings: 3	Heavy Atoms: 39	QED Weighted: 0.27	Np Likeness Score: -1.31

References

1. Newton GL, Buchmeier N, La Clair JJ, Fahey RC.. (2011) Evaluation of NTF1836 as an inhibitor of the mycothiol biosynthetic enzyme MshC in growing and non-replicating Mycobacterium tuberculosis., 19 (13): [PMID:21665483] [10.1016/j.bmc.2011.05.028]

Source

Source(1):

Scientific Literature