ID: ALA5171943

Chembl Id: CHEMBL5171943

PubChem CID: 168270636

Max Phase: Preclinical

Molecular Formula: C71H86Cl2N10O23S

Molecular Weight: 1550.49

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)NCCCCCS)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/C71H86Cl2N10O23S/c1-28(2)17-39(76-5)63(94)82-54-56(89)31-10-13-43(37(72)19-31)102-45-21-33-22-46(60(45)106-70-61(59(92)58(91)47(27-84)104-70)105-49-26-71(4,75)62(93)29(3)101-49)103-44-14-11-32(20-38(44)73)57(90)55-69(100)81-53(65(96)77-15-7-6-8-16-107)36-23-34(85)24-42(87)50(36)35-18-30(9-12-41(35)86)51(66(97)83-55)80-67(98)52(33)79-64(95)40(25-48(74)88)78-68(54)99/h9-14,18-24,28-29,39-40,47,49,51-59,61-62,70,76,84-87,89-93,107H,6-8,15-17,25-27,75H2,1-5H3,(H2,74,88)(H,77,96)(H,78,99)(H,79,95)(H,80,98)(H,81,100)(H,82,94)(H,83,97)/t29-,39+,40-,47+,49-,51+,52+,53-,54+,55-,56+,57+,58+,59-,61+,62+,70-,71-/m0/s1

Standard InChI Key:  KYTHRNLPRINHOY-IPINHLIKSA-N

Alternative Forms

1. Parent:

   

   ALA5171943

   ---

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: 1550.49

Molecular Weight (Monoisotopic): 1548.4965

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