ID: ALA4594211

Max Phase: Preclinical

Molecular Formula: C22H20ClN5O4S

Molecular Weight: 485.95

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: COc1ccc(NC(=O)Cn2nc3ccc(SCc4ccc(Cl)cc4)nn3c2=O)cc1OC

Standard InChI: InChI=1S/C22H20ClN5O4S/c1-31-17-8-7-16(11-18(17)32-2)24-20(29)12-27-22(30)28-19(25-27)9-10-21(26-28)33-13-14-3-5-15(23)6-4-14/h3-11H,12-13H2,1-2H3,(H,24,29)

Standard InChI Key: ACHDQBSYBMZHBL-UHFFFAOYSA-N

Associated Targets(non-human)

Candida albicans 78123 Activities

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

Cryptococcus neoformans 21258 Activities

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

Escherichia coli 133304 Activities

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

Klebsiella pneumoniae 43867 Activities

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

Pseudomonas aeruginosa 123386 Activities

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

Acinetobacter baumannii 41033 Activities

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

Staphylococcus aureus 210822 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: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 485.95	Molecular Weight (Monoisotopic): 485.0925	AlogP: 3.49	#Rotatable Bonds: 8
Polar Surface Area: 99.75	Molecular Species: NEUTRAL	HBA: 9	HBD: 1
#RO5 Violations: 0	HBA (Lipinski): 9	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 11.66	CX Basic pKa:	CX LogP: 4.02	CX LogD: 4.02
Aromatic Rings: 4	Heavy Atoms: 33	QED Weighted: 0.38	Np Likeness Score: -2.09

References

1. 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 Karazin Kharkiv National University (Ukraine) compounds, [10.6019/CHEMBL4513146]