Dimethyl 2,2'-[(2,2'-{[5-Hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromene-3,7-diyl]bis(oxy)}bis-(acetyl))bis(azanediyl)](2S,2'S)-bis[3-(1H-imidazol-5-yl)propanoate]

ID: ALA4071279

PubChem CID: 137638215

Max Phase: Preclinical

Molecular Formula: C39H42N6O12

Molecular Weight: 786.79

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)COc1cc(O)c2c(=O)c(OCC(=O)N[C@@H](Cc3cnc[nH]3)C(=O)OC)c(-c3ccc(OC)cc3)oc2c1CC=C(C)C

Standard InChI: InChI=1S/C39H42N6O12/c1-21(2)6-11-26-30(55-17-31(47)44-27(38(50)53-4)12-23-15-40-19-42-23)14-29(46)33-34(49)37(35(57-36(26)33)22-7-9-25(52-3)10-8-22)56-18-32(48)45-28(39(51)54-5)13-24-16-41-20-43-24/h6-10,14-16,19-20,27-28,46H,11-13,17-18H2,1-5H3,(H,40,42)(H,41,43)(H,44,47)(H,45,48)/t27-,28-/m0/s1

Standard InChI Key: ZUCMTCROXQNBTF-NSOVKSMOSA-N

Molfile:

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M  END

Associated Targets(non-human)

Staphylococcus aureus (210822 Activities)

Explore this target

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

Bacillus cereus (7522 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: 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: 786.79	Molecular Weight (Monoisotopic): 786.2861	AlogP: 2.69	#Rotatable Bonds: 18
Polar Surface Area: 246.29	Molecular Species: NEUTRAL	HBA: 14	HBD: 5
#RO5 Violations: 2	HBA (Lipinski): 18	HBD (Lipinski): 5	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 7.11	CX Basic pKa: 7.38	CX LogP: 0.71	CX LogD: 0.64
Aromatic Rings: 5	Heavy Atoms: 57	QED Weighted: 0.06	Np Likeness Score: 0.53

References

1. Lin S, Koh JJ, Aung TT, Sin WLW, Lim F, Wang L, Lakshminarayanan R, Zhou L, Tan DTH, Cao D, Beuerman RW, Ren L, Liu S.. (2017) Semisynthetic Flavone-Derived Antimicrobials with Therapeutic Potential against Methicillin-Resistant Staphylococcus aureus (MRSA)., 60 (14): [PMID:28636355] [10.1021/acs.jmedchem.7b00380]

Dimethyl 2,2'-[(2,2'-{[5-Hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromene-3,7-diyl]bis(oxy)}bis-(acetyl))bis(azanediyl)](2S,2'S)-bis[3-(1H-imidazol-5-yl)propanoate]

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source