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CAS 2220175-42-6 Polymyxin B nonapeptide TFA molecular structure lightbox
CAS RN: 2220175-42-6

Polymyxin B nonapeptide TFA

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Batchno.20260316 1ml Out of stock 8-10 business days Inquiry
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  • Product code: starshine_CAS2220175-42-6
  • Purity/Analytical Methods: >99.0%
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2220175-42-6 / (2S,3R)-2-amino-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxybutanamide;pentakis(2,2,2-trifluoroacetic acid)

Standard CAS: 2220175-42-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2220175-42-6
Multi CAS
No
Molecular Formula
C53H79F15N14O21
Molecular Weight
1533.300000
Exact Mass
1532.530468
SMILES
C[C@H]([C@H]1C(=O)NCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCN)CCN)CC(C)C)CC2=CC=CC=C2)CCN)NC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)O)N)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C43H74N14O11.5C2HF3O2/c1-22(2)20-31-40(65)52-26(10-15-44)35(60)51-29(13-18-47)39(64)57-34(24(4)59)43(68)49-19-14-30(53-36(61)28(12-17-46)54-42(67)33(48)23(3)58)38(63)50-27(11-16-45)37(62)56-32(41(66)55-31)21-25-8-6-5-7-9-25;5*3-2(4,5)1(6)7/h5-9,22-24,26-34,58-59H,10-21,44-48H2,1-4H3,(H,49,68)(H,50,63)(H,51,60)(H,52,65)(H,53,61)(H,54,67)(H,55,66)(H,56,62)(H,57,64);5*(H,6,7)/t23-,24-,26+,27+,28+,29+,30+,31+,32-,33+,34+;;;;;/m1...../s1
InChIKey
XEIKWJLAIULVMY-YNQICIJSSA-N

Computed Properties

Structural Parameters

Heavy atom count
103
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
18
H-bond acceptors
21
H-bond donors
21
Molar refractivity
317.15
TPSA
618.96

LogP / Solubility

WLOGP
-3.68
MLOGP
-3.07
XLogP3
-3.68
Consensus LogP
-3.48
Log S (ESOL)
-5.89
Class (ESOL)
Slightly soluble
Log S (Ali)
-9.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.74
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-14.68

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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