[Ala6] Polymyxin B3

ID: ALA1090966

PubChem CID: 25231592

Max Phase: Preclinical

Molecular Formula: C49H92N16O13

Molecular Weight: 1113.37

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)[C@@H](C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O

Standard InChI:  InChI=1S/C49H92N16O13/c1-7-8-9-10-11-12-37(68)57-30(13-19-50)45(74)65-39(29(6)67)49(78)62-33(16-22-53)43(72)61-35-18-24-55-48(77)38(28(5)66)64-46(75)34(17-23-54)59-42(71)32(15-21-52)60-47(76)36(25-26(2)3)63-40(69)27(4)56-41(70)31(14-20-51)58-44(35)73/h26-36,38-39,66-67H,7-25,50-54H2,1-6H3,(H,55,77)(H,56,70)(H,57,68)(H,58,73)(H,59,71)(H,60,76)(H,61,72)(H,62,78)(H,63,69)(H,64,75)(H,65,74)/t27-,28-,29-,30+,31+,32+,33+,34+,35+,36+,38+,39+/m1/s1

Standard InChI Key:  WMNKXEJWNTVSCN-QAPWSDTMSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1090966

   octanoyl-Dab-Thr-Dab-Dab(1)-Dab-D-Ala-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: 1113.37

Molecular Weight (Monoisotopic): 1112.7030

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