ID: ALA5174177

Chembl Id: CHEMBL5174177

PubChem CID: 168271567

Max Phase: Preclinical

Molecular Formula: C70H84Cl2N10O23S2

Molecular Weight: 1568.53

Names and Identifiers

Canonical SMILES:  CCSSCCNC(=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/C70H84Cl2N10O23S2/c1-7-106-107-15-14-76-64(95)52-35-22-33(84)23-41(86)49(35)34-17-29(8-11-40(34)85)50-65(96)82-54(68(99)80-52)56(89)31-10-13-43(37(72)19-31)102-45-21-32-20-44(59(45)105-69-60(58(91)57(90)46(26-83)103-69)104-48-25-70(5,74)61(92)28(4)100-48)101-42-12-9-30(18-36(42)71)55(88)53(81-62(93)38(75-6)16-27(2)3)67(98)77-39(24-47(73)87)63(94)78-51(32)66(97)79-50/h8-13,17-23,27-28,38-39,46,48,50-58,60-61,69,75,83-86,88-92H,7,14-16,24-26,74H2,1-6H3,(H2,73,87)(H,76,95)(H,77,98)(H,78,94)(H,79,97)(H,80,99)(H,81,93)(H,82,96)/t28-,38+,39-,46+,48-,50+,51+,52-,53+,54-,55+,56+,57+,58-,60+,61+,69-,70-/m0/s1

Standard InChI Key:  YBSCPRPHIQKWOY-HEDSWRFQSA-N

Alternative Forms

1. Parent:

   

   ALA5174177

   ---

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: 1568.53

Molecular Weight (Monoisotopic): 1566.4529

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