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3-(3,4-Dichloroanilino)-4-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)amino]cyclobut-3-ene-1,2-dione

ID: ALA2426187

Max Phase: Preclinical

Molecular Formula: C17H9Cl2N5O2S

Molecular Weight: 418.27

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: O=c1c(Nc2ccc(Cl)c(Cl)c2)c(Nc2nnc(-c3ccncc3)s2)c1=O

Standard InChI: InChI=1S/C17H9Cl2N5O2S/c18-10-2-1-9(7-11(10)19)21-12-13(15(26)14(12)25)22-17-24-23-16(27-17)8-3-5-20-6-4-8/h1-7,21H,(H,22,24)

Standard InChI Key: HIKDEHZLRZETSG-UHFFFAOYSA-N

BLM Tchem Bloom syndrome protein (4248 Activities)

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

WRN Tbio Werner syndrome ATP-dependent helicase (8824 Activities)

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

RECQL Tbio ATP-dependent DNA helicase Q1 (5575 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: 418.27	Molecular Weight (Monoisotopic): 416.9854	AlogP: 3.99	#Rotatable Bonds: 5
Polar Surface Area: 96.87	Molecular Species: NEUTRAL	HBA: 8	HBD: 2
#RO5 Violations: 0	HBA (Lipinski): 7	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 9.12	CX Basic pKa: 3.07	CX LogP: 3.11	CX LogD: 3.10
Aromatic Rings: 4	Heavy Atoms: 27	QED Weighted: 0.47	Np Likeness Score: -1.71

1. Rosenthal AS, Dexheimer TS, Gileadi O, Nguyen GH, Chu WK, Hickson ID, Jadhav A, Simeonov A, Maloney DJ.. (2013) Synthesis and SAR studies of 5-(pyridin-4-yl)-1,3,4-thiadiazol-2-amine derivatives as potent inhibitors of Bloom helicase., 23 (20): [PMID:24012121] [10.1016/j.bmcl.2013.08.025]

Source(1):