NA

ID: ALA3278598

PubChem CID: 90680334

Max Phase: Preclinical

Molecular Formula: C45H50N2O15

Molecular Weight: 858.89

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(NCc2ccc3c(c2)OCO3)=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[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/C45H50N2O15/c1-18-13-27(49)25-15-26(25)37(51)20(3)36(50)21(4)41(61-23(6)48)19(2)28(57-8)11-12-60-45(7)43(55)33-31-32(38(52)22(5)42(33)62-45)40(54)35(47-44(18)56)34(39(31)53)46-16-24-9-10-29-30(14-24)59-17-58-29/h9-14,19-21,25-26,28,36-37,41,46,50-52H,15-17H2,1-8H3,(H,47,56)/b12-11+,18-13-/t19-,20+,21-,25-,26+,28+,36-,37-,41-,45+/m1/s1

Standard InChI Key: QBWNGNDNSBEEIM-FLRVGVGASA-N

Molfile:

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M  END

Associated Targets(non-human)

Salmonella enterica subsp. enterica serovar Paratyphi B (154 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

Klebsiella pneumoniae (43867 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

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

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

Calculated Properties

Molecular Weight: 858.89	Molecular Weight (Monoisotopic): 858.3211	AlogP: 3.49	#Rotatable Bonds: 5
Polar Surface Area: 242.55	Molecular Species: ACID	HBA: 16	HBD: 5
#RO5 Violations: 2	HBA (Lipinski): 17	HBD (Lipinski): 5	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 6.38	CX Basic pKa: ┄	CX LogP: 3.19	CX LogD: 2.17
Aromatic Rings: 2	Heavy Atoms: 62	QED Weighted: 0.27	Np Likeness Score: 1.74

References

1. Bellomo P, Brufani M, Marchi E, Mascellani G, Melloni W, Montecchi L, Stanzani L.. (1977) Synthesis and antibacterial activity of some derivatives of tolypomycinone. Relationship between structure and activity in ansamycins., 20 (10): [PMID:333113] [10.1021/jm00220a012]

NA

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source