ID: ALA5203067

Chembl Id: CHEMBL5203067

PubChem CID: 168292751

Max Phase: Preclinical

Molecular Formula: C69H82Cl2N10O23S

Molecular Weight: 1522.44

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)NCCCS)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/C69H82Cl2N10O23S/c1-26(2)15-37(74-5)61(92)80-52-54(87)29-8-11-41(35(70)17-29)100-43-19-31-20-44(58(43)104-68-59(57(90)56(89)45(25-82)102-68)103-47-24-69(4,73)60(91)27(3)99-47)101-42-12-9-30(18-36(42)71)55(88)53-67(98)79-51(63(94)75-13-6-14-105)34-21-32(83)22-40(85)48(34)33-16-28(7-10-39(33)84)49(64(95)81-53)78-65(96)50(31)77-62(93)38(23-46(72)86)76-66(52)97/h7-12,16-22,26-27,37-38,45,47,49-57,59-60,68,74,82-85,87-91,105H,6,13-15,23-25,73H2,1-5H3,(H2,72,86)(H,75,94)(H,76,97)(H,77,93)(H,78,96)(H,79,98)(H,80,92)(H,81,95)/t27-,37+,38-,45+,47-,49+,50+,51-,52+,53-,54+,55+,56+,57-,59+,60+,68-,69-/m0/s1

Standard InChI Key:  NETLJIKMUIJVCN-YAASJRPGSA-N

Alternative Forms

1. Parent:

   

   ALA5203067

   ---

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: 1522.44

Molecular Weight (Monoisotopic): 1520.4652

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