ID: ALA4079635

Max Phase: Preclinical

Molecular Formula: C51H91N13O11

Molecular Weight: 1062.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCC[C@@H](O)CC(=O)N[C@H](CCN)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CC(C)C)C(=O)O

Standard InChI:  InChI=1S/C51H91N13O11/c1-6-7-8-9-13-16-34(65)30-43(66)57-35(17-22-52)44(67)58-36(18-23-53)45(68)59-38(20-25-55)47(70)63-41(29-33-14-11-10-12-15-33)50(73)62-40(27-31(2)3)49(72)61-37(19-24-54)46(69)60-39(21-26-56)48(71)64-42(51(74)75)28-32(4)5/h10-12,14-15,31-32,34-42,65H,6-9,13,16-30,52-56H2,1-5H3,(H,57,66)(H,58,67)(H,59,68)(H,60,69)(H,61,72)(H,62,73)(H,63,70)(H,64,71)(H,74,75)/t34-,35-,36+,37+,38+,39+,40+,41+,42+/m1/s1

Standard InChI Key:  DCWLVQGVKGOSRS-BSIKMTNPSA-N

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

Properties

Molecular Weight: 1062.37

Molecular Weight (Monoisotopic): 1061.6961

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. Becker B, Butler MS, Hansford KA, Gallardo-Godoy A, Elliott AG, Huang JX, Edwards DJ, Blaskovich MAT, Cooper MA..  (2017)  Synthesis of octapeptin C4 and biological profiling against NDM-1 and polymyxin-resistant bacteria.,  27  (11): [PMID:28454673] [10.1016/j.bmcl.2017.04.027]

Source

Source(1):

• Scientific Literature