Deacylpolymyxin B

ID: ALA5269137

Chembl Id: CHEMBL5269137

Max Phase: Preclinical

Molecular Formula: C47H82N16O12

Molecular Weight: 1063.27

Names and Identifiers

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H](N)CCN)[C@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O

Standard InChI:  InChI=1S/C47H82N16O12/c1-24(2)22-34-44(72)57-29(11-17-49)39(67)56-32(14-20-52)43(71)63-36(25(3)64)46(74)54-21-15-33(58-40(68)31(13-19-51)59-47(75)37(26(4)65)62-38(66)28(53)10-16-48)42(70)55-30(12-18-50)41(69)61-35(45(73)60-34)23-27-8-6-5-7-9-27/h5-9,24-26,28-37,64-65H,10-23,48-53H2,1-4H3,(H,54,74)(H,55,70)(H,56,67)(H,57,72)(H,58,68)(H,59,75)(H,60,73)(H,61,69)(H,62,66)(H,63,71)/t25-,26+,28+,29+,30+,31+,32+,33+,34+,35-,36+,37+/m1/s1

Standard InChI Key:  RCCHKUZHMOHRGB-YXLVRJQISA-N

Alternative Forms

1. Parent:

   

   ALA5269137

   ---

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: 1063.27

Molecular Weight (Monoisotopic): 1062.6298

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. Melander RJ, Mattingly AE, Nemeth AM, Melander C..  (2023)  Overcoming intrinsic resistance in gram-negative bacteria using small molecule adjuvants.,  80  [PMID:36566797] [10.1016/j.bmcl.2022.129113]

Source

Source(1):

• Scientific Literature