[Gly7] Polymyxin B3

ID: ALA1091295

PubChem CID: 25232307

Max Phase: Preclinical

Molecular Formula: C51H88N16O13

Molecular Weight: 1133.36

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

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)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O

Standard InChI: InChI=1S/C51H88N16O13/c1-4-5-6-7-11-14-39(70)59-33(16-22-53)48(77)67-42(30(3)69)51(80)64-35(18-24-55)45(74)63-37-20-26-57-50(79)41(29(2)68)66-49(78)36(19-25-56)62-44(73)32(15-21-52)60-40(71)28-58-43(72)38(27-31-12-9-8-10-13-31)65-46(75)34(17-23-54)61-47(37)76/h8-10,12-13,29-30,32-38,41-42,68-69H,4-7,11,14-28,52-56H2,1-3H3,(H,57,79)(H,58,72)(H,59,70)(H,60,71)(H,61,76)(H,62,73)(H,63,74)(H,64,80)(H,65,75)(H,66,78)(H,67,77)/t29-,30-,32+,33+,34+,35+,36+,37+,38-,41+,42+/m1/s1

Standard InChI Key: RRPVRKUOZMYTRA-PTTYJPBUSA-N

Molfile:

     RDKit          2D

 81 82  0  0  0  0  0  0  0  0999 V2000
    9.2492  -20.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9599  -20.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5341  -20.0568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5341  -19.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8234  -18.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9415  -17.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2295  -16.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5176  -17.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8056  -16.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937  -17.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3818  -16.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698  -17.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421  -16.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0406  -16.0449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4695  -16.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810  -17.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4680  -16.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1822  -15.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1825  -18.1017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8953  -16.8617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111  -17.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3254  -16.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6126  -18.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3238  -16.0360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7544  -16.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4659  -17.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7528  -16.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4671  -15.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4674  -18.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1801  -16.8598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8960  -17.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3031  -16.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1260  -16.5438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8817  -15.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8316  -16.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5484  -16.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2617  -16.9598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5519  -15.7223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9675  -16.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6859  -16.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6971  -17.7653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3931  -16.5218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1033  -16.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2492  -21.2957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6750  -20.4726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3899  -20.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1049  -20.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3899  -19.2338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1049  -21.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8157  -20.0568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5307  -20.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2415  -20.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5307  -21.2957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9565  -20.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2415  -19.2338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9565  -18.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6716  -19.2338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9565  -21.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8324  -17.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3700  -21.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3700  -22.5687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784  -18.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3484  -18.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5678  -18.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3024  -17.7797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9588  -19.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6933  -18.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2233  -18.7847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9549  -20.9044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9564  -15.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6858  -15.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4233  -15.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1523  -15.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1417  -14.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3960  -13.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6701  -14.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7569  -17.2800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1807  -14.8055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0401  -17.2753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4656  -14.7993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6716  -21.7072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
 21 23  1  0
 22 24  2  0
 25 26  1  0
 25 27  1  1
 27 28  1  0
 26 29  2  0
 26 30  1  0
 31 30  1  6
 31  5  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
  1 44  2  0
  2 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 47 49  1  1
 47 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  2  0
 52 54  1  1
 52 55  1  0
 55 56  1  0
 56 57  2  0
 43 56  1  0
 54 58  1  0
 35 59  1  6
 49 60  1  0
  1  2  1  0
 60 61  1  0
  1  3  1  0
 23 62  1  6
  3  4  1  0
 23 63  1  0
  4  5  1  0
 59 64  1  0
  6  7  1  0
 64 65  1  0
  7  8  1  0
  2 66  1  0
  8  9  1  0
 66 67  1  6
  9 10  1  0
 66 68  1  0
 10 11  1  0
  2 69  1  1
 11 12  1  0
 39 70  1  6
 12 13  1  0
 70 71  1  0
 71 72  2  0
 13 14  2  0
 72 73  1  0
 73 74  2  0
 15 16  1  0
 74 75  1  0
 15 17  1  1
 75 76  2  0
 76 71  1  0
 17 18  1  0
 16 19  2  0
 16 20  1  0
 21 20  1  6
 13 77  1  0
 77 15  1  0
 22 79  1  0
 79 25  1  0
 28 80  1  0
 18 78  1  0
 58 81  1  0
M  END

Associated Targets(non-human)

Lipopolysaccharide (LPS) (376 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Pseudomonas aeruginosa (123386 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Salmonella enterica (1497 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Escherichia coli (133304 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

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: 1133.36	Molecular Weight (Monoisotopic): 1132.6717	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: ┄

[Gly7] Polymyxin B3

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source