ID: ALA5194013

Chembl Id: CHEMBL5194013

PubChem CID: 168288821

Max Phase: Preclinical

Molecular Formula: C79H102Cl2N10O23S2

Molecular Weight: 1694.77

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCSSCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c4ccc(c(Cl)c4)Oc4cc3cc(c4O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)Oc3ccc(cc3Cl)[C@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21

Standard InChI:  InChI=1S/C79H102Cl2N10O23S2/c1-7-8-9-10-11-12-13-14-15-23-115-116-24-22-85-73(104)61-44-31-42(93)32-50(95)58(44)43-26-38(16-19-49(43)94)59-74(105)91-63(77(108)89-61)65(98)40-18-21-52(46(81)28-40)111-54-30-41-29-53(68(54)114-78-69(67(100)66(99)55(35-92)112-78)113-57-34-79(5,83)70(101)37(4)109-57)110-51-20-17-39(27-45(51)80)64(97)62(90-71(102)47(84-6)25-36(2)3)76(107)86-48(33-56(82)96)72(103)87-60(41)75(106)88-59/h16-21,26-32,36-37,47-48,55,57,59-67,69-70,78,84,92-95,97-101H,7-15,22-25,33-35,83H2,1-6H3,(H2,82,96)(H,85,104)(H,86,107)(H,87,103)(H,88,106)(H,89,108)(H,90,102)(H,91,105)/t37-,47+,48-,55+,57-,59+,60+,61-,62+,63-,64+,65+,66+,67-,69+,70+,78-,79-/m0/s1

Standard InChI Key:  IBYNYHYFBKRYCQ-UEHDWXCLSA-N

Alternative Forms

1. Parent:

   

   ALA5194013

   ---

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: 1694.77

Molecular Weight (Monoisotopic): 1692.5938

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