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6-(4-(4-chlorobenzyloxy)phenyl)-1,3,5-triazine-2,4-diamine

ID: ALA4169358

Chembl Id: CHEMBL4169358

PubChem CID: 21705470

Max Phase: Preclinical

Molecular Formula: C16H14ClN5O

Molecular Weight: 327.78

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Nc1nc(N)nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)n1

Standard InChI: InChI=1S/C16H14ClN5O/c17-12-5-1-10(2-6-12)9-23-13-7-3-11(4-8-13)14-20-15(18)22-16(19)21-14/h1-8H,9H2,(H4,18,19,20,21,22)

Standard InChI Key: BVSYOXAEHGFKTL-UHFFFAOYSA-N

Parent:

ALA4169358
6-[4-[(4-Chlorophenyl)methoxy]phenyl]-1,3,5-triazine-2,4-diamine

DHFR Tclin Dihydrofolate reductase (3072 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

folA Dihydrofolate reductase (79 Activities)

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

Vero (26788 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: 327.78	Molecular Weight (Monoisotopic): 327.0887	AlogP: 2.94	#Rotatable Bonds: 4
Polar Surface Area: 99.94	Molecular Species: NEUTRAL	HBA: 6	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 4	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 7.13	CX LogP: 3.94	CX LogD: 3.75
Aromatic Rings: 3	Heavy Atoms: 23	QED Weighted: 0.76	Np Likeness Score: -1.18

1. Yang X, Wedajo W, Yamada Y, Dahlroth SL, Neo JJ, Dick T, Chui WK.. (2018) 1,3,5-triazaspiro[5.5]undeca-2,4-dienes as selective Mycobacterium tuberculosis dihydrofolate reductase inhibitors with potent whole cell activity., 144 [PMID:29274493] [10.1016/j.ejmech.2017.12.017]
2. He J, Qiao W, An Q, Yang T, Luo Y.. (2020) Dihydrofolate reductase inhibitors for use as antimicrobial agents., 195 [PMID:32298876] [10.1016/j.ejmech.2020.112268]

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