Acetic acid 2-acetoxy-3-{3,5-bis-[(2,3-diacetoxy-benzoylamino)-methyl]-benzylcarbamoyl}-phenyl ester

ID: ALA4873305

PubChem CID: 164620400

Max Phase: Preclinical

Molecular Formula: C42H39N3O15

Molecular Weight: 825.78

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC(=O)Oc1cccc(C(=O)NCc2cc(CNC(=O)c3cccc(OC(C)=O)c3OC(C)=O)cc(CNC(=O)c3cccc(OC(C)=O)c3OC(C)=O)c2)c1OC(C)=O

Standard InChI: InChI=1S/C42H39N3O15/c1-22(46)55-34-13-7-10-31(37(34)58-25(4)49)40(52)43-19-28-16-29(20-44-41(53)32-11-8-14-35(56-23(2)47)38(32)59-26(5)50)18-30(17-28)21-45-42(54)33-12-9-15-36(57-24(3)48)39(33)60-27(6)51/h7-18H,19-21H2,1-6H3,(H,43,52)(H,44,53)(H,45,54)

Standard InChI Key: LDXISXMONVKXAB-UHFFFAOYSA-N

Molfile:

 
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M  END

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

Calculated Properties

Molecular Weight: 825.78	Molecular Weight (Monoisotopic): 825.2381	AlogP: 4.03	#Rotatable Bonds: 15
Polar Surface Area: 245.10	Molecular Species: NEUTRAL	HBA: 15	HBD: 3
#RO5 Violations: 2	HBA (Lipinski): 18	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 13.23	CX Basic pKa: ┄	CX LogP: 2.01	CX LogD: 2.01
Aromatic Rings: 4	Heavy Atoms: 60	QED Weighted: 0.11	Np Likeness Score: -0.17

References

1. Pinkert L, Lai YH, Peukert C, Hotop SK, Karge B, Schulze LM, Grunenberg J, Brönstrup M.. (2021) Antibiotic Conjugates with an Artificial MECAM-Based Siderophore Are Potent Agents against Gram-Positive and Gram-Negative Bacterial Pathogens., 64 (20.0): [PMID:34619959] [10.1021/acs.jmedchem.1c01482]

Acetic acid 2-acetoxy-3-{3,5-bis-[(2,3-diacetoxy-benzoylamino)-methyl]-benzylcarbamoyl}-phenyl ester

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source