desFA-[Ala-Ala-Ala1]Polymyxin B

ID: ALA1091310

PubChem CID: 46883693

Max Phase: Preclinical

Molecular Formula: C52H89N17O14

Molecular Weight: 1176.39

Molecule Type: Protein

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](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)N)[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/C52H89N17O14/c1-25(2)23-37-49(80)63-32(13-18-53)44(75)62-35(16-21-56)48(79)69-39(29(6)70)51(82)58-22-17-36(47(78)61-33(14-19-54)46(77)67-38(50(81)66-37)24-31-11-9-8-10-12-31)64-45(76)34(15-20-55)65-52(83)40(30(7)71)68-43(74)28(5)60-42(73)27(4)59-41(72)26(3)57/h8-12,25-30,32-40,70-71H,13-24,53-57H2,1-7H3,(H,58,82)(H,59,72)(H,60,73)(H,61,78)(H,62,75)(H,63,80)(H,64,76)(H,65,83)(H,66,81)(H,67,77)(H,68,74)(H,69,79)/t26-,27+,28-,29+,30+,32-,33-,34-,35-,36-,37-,38+,39-,40-/m0/s1

Standard InChI Key:  DLNJHXHQWZMFHL-MDQKUOFASA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1091310

   DESFA-[ALA-ALA-ALA1]POLYMYXIN B

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1176.39

Molecular Weight (Monoisotopic): 1175.6775

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