ID: ALA5205231

PubChem CID: 135897219

Max Phase: Preclinical

Molecular Formula: C47H57N7O14S

Molecular Weight: 976.07

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(=O)Nc5ncc([N+](=O)[O-])s5)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O

Standard InChI: InChI=1S/C47H57N7O14S/c1-21-11-10-12-22(2)44(62)50-36-35-34(51-47(52-35)14-16-53(17-15-47)20-29(56)49-45-48-19-30(69-45)54(63)64)31-32(40(36)60)39(59)26(6)42-33(31)43(61)46(8,68-42)66-18-13-28(65-9)23(3)41(67-27(7)55)25(5)38(58)24(4)37(21)57/h10-13,18-19,21,23-25,28,37-38,41,52,57-59H,14-17,20H2,1-9H3,(H,50,62)(H,48,49,56)/b11-10+,18-13+,22-12-/t21-,23+,24+,25+,28-,37-,38+,41+,46-/m0/s1

Standard InChI Key: XRNYYIWHQYHBQF-YJLHHZJVSA-N

Molfile:

 
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M  CHG  2  67   1  68  -1
M  END

Associated Targets(non-human)

Clostridioides difficile (2968 Activities)

Explore this target

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

Helicobacter pylori (3113 Activities)

Explore this target

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:	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:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 976.07	Molecular Weight (Monoisotopic): 975.3684	AlogP: 3.96	#Rotatable Bonds: 6
Polar Surface Area: 290.68	Molecular Species: NEUTRAL	HBA: 19	HBD: 6
#RO5 Violations: 3	HBA (Lipinski): 21	HBD (Lipinski): 6	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 6.84	CX Basic pKa: 4.10	CX LogP: 4.04	CX LogD: 3.23
Aromatic Rings: 2	Heavy Atoms: 69	QED Weighted: 0.14	Np Likeness Score: 0.99

References

1. Ma Z, He S, Yuan Y, Zhuang Z, Liu Y, Wang H, Chen J, Xu X, Ding C, Molodtsov V, Lin W, Robertson GT, Weiss WJ, Pulse M, Nguyen P, Duncan L, Doyle T, Ebright RH, Lynch AS.. (2022) Design, Synthesis, and Characterization of TNP-2198, a Dual-Targeted Rifamycin-Nitroimidazole Conjugate with Potent Activity against Microaerophilic and Anaerobic Bacterial Pathogens., 65 (6.0): [PMID:35175750] [10.1021/acs.jmedchem.1c02045]

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source