[Gly6] Polymyxin B3

ID: ALA1091294

PubChem CID: 25232120

Max Phase: Preclinical

Molecular Formula: C48H90N16O13

Molecular Weight: 1099.35

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C48H90N16O13/c1-6-7-8-9-10-11-36(67)56-30(13-19-50)44(73)64-39(28(5)66)48(77)62-32(15-21-52)42(71)61-34-17-23-54-47(76)38(27(4)65)63-45(74)33(16-22-53)59-41(70)31(14-20-51)60-46(75)35(24-26(2)3)57-37(68)25-55-40(69)29(12-18-49)58-43(34)72/h26-35,38-39,65-66H,6-25,49-53H2,1-5H3,(H,54,76)(H,55,69)(H,56,67)(H,57,68)(H,58,72)(H,59,70)(H,60,75)(H,61,71)(H,62,77)(H,63,74)(H,64,73)/t27-,28-,29+,30+,31+,32+,33+,34+,35+,38+,39+/m1/s1

Standard InChI Key:  QWJXRGKPSLIQCG-AQQFSTMASA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1091294

   octanoyl-Dab-Thr-Dab-Dab(1)-Dab-Gly-Leu-Dab-Dab-Thr-(1)

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1099.35

Molecular Weight (Monoisotopic): 1098.6873

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. Velkov T, Thompson PE, Nation RL, Li J..  (2010)  Structure--activity relationships of polymyxin antibiotics.,  53  (5): [PMID:19874036] [10.1021/jm900999h]

Source

Source(1):

• Scientific Literature