ID: ALA4095968

Max Phase: Preclinical

Molecular Formula: C51H89N13O10

Molecular Weight: 1044.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCC[C@@H](O)CC(=O)N[C@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O

Standard InChI:  InChI=1S/C51H89N13O10/c1-6-7-8-9-13-16-34(65)30-43(66)57-35(17-22-52)45(68)61-39-21-26-56-44(67)40(27-31(2)3)62-47(70)37(19-24-54)58-46(69)36(18-23-53)60-50(73)41(28-32(4)5)63-51(74)42(29-33-14-11-10-12-15-33)64-48(71)38(20-25-55)59-49(39)72/h10-12,14-15,31-32,34-42,65H,6-9,13,16-30,52-55H2,1-5H3,(H,56,67)(H,57,66)(H,58,69)(H,59,72)(H,60,73)(H,61,68)(H,62,70)(H,63,74)(H,64,71)/t34-,35-,36+,37+,38+,39+,40+,41+,42-/m1/s1

Standard InChI Key:  CSZHCBAEEWWDDZ-SDCQBVLXSA-N

Molecule Features

Natural Product: Yes

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: 1044.35

Molecular Weight (Monoisotopic): 1043.6855

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