ID: ALA5170162

Chembl Id: CHEMBL5170162

PubChem CID: 168270294

Max Phase: Preclinical

Molecular Formula: C78H97Cl2N11O25S2

Molecular Weight: 1723.73

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)NCCOCCNC(=O)CCCCC4CCSS4)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/C78H97Cl2N11O25S2/c1-33(2)22-45(83-5)70(103)90-61-63(98)36-11-14-49(43(79)24-36)112-51-26-38-27-52(67(51)116-77-68(66(101)65(100)53(32-92)114-77)115-56-31-78(4,82)69(102)34(3)111-56)113-50-15-12-37(25-44(50)80)64(99)62-76(109)89-60(72(105)85-18-20-110-19-17-84-55(97)9-7-6-8-40-16-21-117-118-40)42-28-39(93)29-48(95)57(42)41-23-35(10-13-47(41)94)58(73(106)91-62)88-74(107)59(38)87-71(104)46(30-54(81)96)86-75(61)108/h10-15,23-29,33-34,40,45-46,53,56,58-66,68-69,77,83,92-95,98-102H,6-9,16-22,30-32,82H2,1-5H3,(H2,81,96)(H,84,97)(H,85,105)(H,86,108)(H,87,104)(H,88,107)(H,89,109)(H,90,103)(H,91,106)/t34-,40?,45+,46-,53+,56-,58+,59+,60-,61+,62-,63+,64+,65+,66-,68+,69+,77-,78-/m0/s1

Standard InChI Key:  JLYNWMMWLLDWPE-VZLYUMOKSA-N

Alternative Forms

1. Parent:

   

   ALA5170162

   ---

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: 1723.73

Molecular Weight (Monoisotopic): 1721.5476

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