(1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylami

ID: ALA5174479

Chembl Id: CHEMBL5174479

PubChem CID: 10464225

Max Phase: Preclinical

Molecular Formula: C68H80Cl2N10O23S

Molecular Weight: 1508.41

Names and Identifiers

Canonical SMILES:  CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCS)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O

Standard InChI:  InChI=1S/C68H80Cl2N10O23S/c1-25(2)14-36(73-5)60(91)79-51-53(86)28-7-10-40(34(69)16-28)99-42-18-30-19-43(57(42)103-67-58(56(89)55(88)44(24-81)101-67)102-46-23-68(4,72)59(90)26(3)98-46)100-41-11-8-29(17-35(41)70)54(87)52-66(97)78-50(62(93)74-12-13-104)33-20-31(82)21-39(84)47(33)32-15-27(6-9-38(32)83)48(63(94)80-52)77-64(95)49(30)76-61(92)37(22-45(71)85)75-65(51)96/h6-11,15-21,25-26,36-37,44,46,48-56,58-59,67,73,81-84,86-90,104H,12-14,22-24,72H2,1-5H3,(H2,71,85)(H,74,93)(H,75,96)(H,76,92)(H,77,95)(H,78,97)(H,79,91)(H,80,94)/t26-,36+,37-,44+,46-,48+,49+,50-,51+,52-,53+,54+,55+,56-,58+,59+,67-,68-/m0/s1

Standard InChI Key:  YXPWARXGNFIJKB-PJMUGKGFSA-N

Alternative Forms

1. Parent:

   

   ALA5174479

   (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylami

Molecule Features

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: 1508.41

Molecular Weight (Monoisotopic): 1506.4496

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Shchelik IS, Gademann K..  (2021)  Thiol- and Disulfide-Containing Vancomycin Derivatives Against Bacterial Resistance and Biofilm Formation.,  12  (12.0): [PMID:34917252] [10.1021/acsmedchemlett.1c00455]

Source

Source(1):

• Scientific Literature