[L-Trp7] Polymyxin B3

ID: ALA1091297

PubChem CID: 25232119

Max Phase: Preclinical

Molecular Formula: C60H95N17O13

Molecular Weight: 1262.53

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](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O

Standard InChI:  InChI=1S/C60H95N17O13/c1-4-5-6-7-11-18-48(80)68-40(19-25-61)55(85)77-50(35(3)79)60(90)73-43(22-28-64)52(82)72-45-24-30-66-59(89)49(34(2)78)76-56(86)44(23-29-65)70-51(81)41(20-26-62)71-58(88)47(32-37-33-67-39-17-13-12-16-38(37)39)75-57(87)46(31-36-14-9-8-10-15-36)74-53(83)42(21-27-63)69-54(45)84/h8-10,12-17,33-35,40-47,49-50,67,78-79H,4-7,11,18-32,61-65H2,1-3H3,(H,66,89)(H,68,80)(H,69,84)(H,70,81)(H,71,88)(H,72,82)(H,73,90)(H,74,83)(H,75,87)(H,76,86)(H,77,85)/t34-,35-,40+,41+,42+,43+,44+,45+,46-,47+,49+,50+/m1/s1

Standard InChI Key:  CRLUDLYTQJEZKM-FRGJYMBISA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1091297

   octanoyl-Dab-Thr-Dab-Dab(1)-Dab-D-Phe-Trp-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: 1262.53

Molecular Weight (Monoisotopic): 1261.7295

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