(1S,2R,18R,19R,22S,25R,28R,40S)-N-[2-(2-aminoethyldisulfanyl)ethyl]-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-pentahyd

ID: ALA5208711

Chembl Id: CHEMBL5208711

PubChem CID: 16148313

Max Phase: Preclinical

Molecular Formula: C70H85Cl2N11O23S2

Molecular Weight: 1583.54

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)NCCSSCCN)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/C70H85Cl2N11O23S2/c1-27(2)16-38(76-5)62(94)82-53-55(89)30-7-10-42(36(71)18-30)102-44-20-32-21-45(59(44)106-69-60(58(92)57(91)46(26-84)104-69)105-48-25-70(4,75)61(93)28(3)101-48)103-43-11-8-31(19-37(43)72)56(90)54-68(100)81-52(64(96)77-13-15-108-107-14-12-73)35-22-33(85)23-41(87)49(35)34-17-29(6-9-40(34)86)50(65(97)83-54)80-66(98)51(32)79-63(95)39(24-47(74)88)78-67(53)99/h6-11,17-23,27-28,38-39,46,48,50-58,60-61,69,76,84-87,89-93H,12-16,24-26,73,75H2,1-5H3,(H2,74,88)(H,77,96)(H,78,99)(H,79,95)(H,80,98)(H,81,100)(H,82,94)(H,83,97)/t28-,38+,39-,46+,48-,50+,51+,52-,53+,54-,55+,56+,57+,58-,60+,61+,69-,70-/m0/s1

Standard InChI Key:  GBRBEDJWYCTNCM-HEDSWRFQSA-N

Alternative Forms

1. Parent:

   

   ALA5208711

   (1S,2R,18R,19R,22S,25R,28R,40S)-N-[2-(2-aminoethyldisulfanyl)ethyl]-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-pentahyd

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: 1583.54

Molecular Weight (Monoisotopic): 1581.4638

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