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Compounds
ALA1956777

(Z)-5-benzylidene-2-thioxoimidazolidin-4-one

ID: ALA1956777

Chembl Id: CHEMBL1956777

Cas Number: 583-46-0

PubChem CID: 1396823

Max Phase: Preclinical

Molecular Formula: C10H8N2OS

Molecular Weight: 204.25

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C1NC(=S)N/C1=C\c1ccccc1

Standard InChI: InChI=1S/C10H8N2OS/c13-9-8(11-10(14)12-9)6-7-4-2-1-3-5-7/h1-6H,(H2,11,12,13,14)/b8-6-

Standard InChI Key: YXMBDTHHYFCMKP-VURMDHGXSA-N

Alternative Forms

Parent:

ALA1956777
5-Benzylidene-2-thiohydantoin

Associated Targets(Human)

CBS Tchem Cystathionine beta-synthase (57 Activities)

Discover Target: CBS

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

Associated Targets(non-human)

F2 Thrombin (1630 Activities)

Discover Target: F2

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

Candida albicans (78123 Activities)

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

Cryptococcus neoformans (21258 Activities)

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

Escherichia coli (133304 Activities)

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

Klebsiella pneumoniae (43867 Activities)

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

Pseudomonas aeruginosa (123386 Activities)

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

Acinetobacter baumannii (41033 Activities)

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

Staphylococcus aureus (210822 Activities)

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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: 204.25	Molecular Weight (Monoisotopic): 204.0357	AlogP: 1.03	#Rotatable Bonds: 1
Polar Surface Area: 41.13	Molecular Species: NEUTRAL	HBA: 2	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 3	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 7.85	CX Basic pKa: ┄	CX LogP: 1.57	CX LogD: 1.44
Aromatic Rings: 1	Heavy Atoms: 14	QED Weighted: 0.53	Np Likeness Score: -0.84

References

1. Mendgen T, Steuer C, Klein CD.. (2012) Privileged scaffolds or promiscuous binders: a comparative study on rhodanines and related heterocycles in medicinal chemistry., 55 (2): [PMID:22077389] [10.1021/jm201243p]
2. Thorson MK, Van Wagoner RM, Harper MK, Ireland CM, Majtan T, Kraus JP, Barrios AM.. (2015) Marine natural products as inhibitors of cystathionine beta-synthase activity., 25 (5): [PMID:25666819] [10.1016/j.bmcl.2015.01.013]
3. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of IQOG CSIS (Spain) compounds, [10.6019/CHEMBL4513135]

Source

Source(2):