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N-(4-Fluorobenzyl)-1-(1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methanamine

ID: ALA3797320

Chembl Id: CHEMBL3797320

PubChem CID: 127048106

Max Phase: Preclinical

Molecular Formula: C20H20ClFN2

Molecular Weight: 342.85

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1cc(CNCc2ccc(F)cc2)c(C)n1-c1ccc(Cl)cc1

Standard InChI: InChI=1S/C20H20ClFN2/c1-14-11-17(13-23-12-16-3-7-19(22)8-4-16)15(2)24(14)20-9-5-18(21)6-10-20/h3-11,23H,12-13H2,1-2H3

Standard InChI Key: MLJXHUVATAMVMW-UHFFFAOYSA-N

Mycolicibacterium smegmatis (8003 Activities)

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

Mycobacterium tuberculosis variant bovis BCG (1626 Activities)

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

Mycolicibacterium aurum (354 Activities)

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

Mycobacterium tuberculosis (203094 Activities)

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

RAW264.7 (28094 Activities)

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

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 342.85	Molecular Weight (Monoisotopic): 342.1299	AlogP: 5.18	#Rotatable Bonds: 5
Polar Surface Area: 16.96	Molecular Species: NEUTRAL	HBA: 2	HBD: 1
#RO5 Violations: 1	HBA (Lipinski): 2	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 1
CX Acidic pKa:	CX Basic pKa: 8.29	CX LogP: 5.36	CX LogD: 4.43
Aromatic Rings: 3	Heavy Atoms: 24	QED Weighted: 0.68	Np Likeness Score: -1.97

1. Bhakta S, Scalacci N, Maitra A, Brown AK, Dasugari S, Evangelopoulos D, McHugh TD, Mortazavi PN, Twist A, Petricci E, Manetti F, Castagnolo D.. (2016) Design and Synthesis of 1-((1,5-Bis(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl)methyl)-4-methylpiperazine (BM212) and N-Adamantan-2-yl-N'-((E)-3,7-dimethylocta-2,6-dienyl)ethane-1,2-diamine (SQ109) Pyrrole Hybrid Derivatives: Discovery of Potent Antitubercular Agents Effective against Multidrug-Resistant Mycobacteria., 59 (6): [PMID:26907951] [10.1021/acs.jmedchem.6b00031]

Source(1):