Deacylcolistin

ID: ALA5284375

Chembl Id: CHEMBL5284375

Max Phase: Preclinical

Molecular Formula: C44H84N16O12

Molecular Weight: 1029.26

Names and Identifiers

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)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/C44H84N16O12/c1-21(2)19-31-41(69)54-26(8-14-46)36(64)53-29(11-17-49)40(68)60-33(23(5)61)43(71)51-18-12-30(39(67)52-27(9-15-47)38(66)57-32(20-22(3)4)42(70)58-31)55-37(65)28(10-16-48)56-44(72)34(24(6)62)59-35(63)25(50)7-13-45/h21-34,61-62H,7-20,45-50H2,1-6H3,(H,51,71)(H,52,67)(H,53,64)(H,54,69)(H,55,65)(H,56,72)(H,57,66)(H,58,70)(H,59,63)(H,60,68)/t23-,24+,25+,26+,27+,28+,29+,30+,31+,32-,33+,34+/m1/s1

Standard InChI Key:  NSGGYMHRRQMAIZ-FBBVUTMZSA-N

Alternative Forms

1. Parent:

   

   ALA5284375

   ---

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: 1029.26

Molecular Weight (Monoisotopic): 1028.6455

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