ID: ALA4847786

Max Phase: Preclinical

Molecular Formula: C52H88N18O9

Molecular Weight: 1109.39

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1)C(=O)O

Standard InChI:  InChI=1S/C52H88N18O9/c1-28(2)23-38(68-44(73)36(17-11-21-61-51(55)56)66-48(77)40(69-42(71)34-15-9-19-59-34)26-31-27-63-33-14-8-7-13-32(31)33)46(75)64-35(16-10-20-60-50(53)54)43(72)67-39(24-29(3)4)47(76)65-37(18-12-22-62-52(57)58)45(74)70-41(49(78)79)25-30(5)6/h7-8,13-14,27-30,34-41,59,63H,9-12,15-26H2,1-6H3,(H,64,75)(H,65,76)(H,66,77)(H,67,72)(H,68,73)(H,69,71)(H,70,74)(H,78,79)(H4,53,54,60)(H4,55,56,61)(H4,57,58,62)/t34-,35-,36-,37-,38-,39-,40-,41-/m0/s1

Standard InChI Key:  ICDUSMGNXLTMHO-PVEGFDORSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1109.39

Molecular Weight (Monoisotopic): 1108.6982

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. Zhou J, Zhang L, He Y, Liu K, Zhang F, Zhang H, Lu Y, Yang C, Wang Z, Fareed MS, Liang X, Yan W, Wang K..  (2021)  An optimized analog of antimicrobial peptide Jelleine-1 shows enhanced antimicrobial activity against multidrug resistant P. aeruginosa and negligible toxicity in vitro and in vivo.,  219  [PMID:33878564] [10.1016/j.ejmech.2021.113433]

Source

Source(1):

• Scientific Literature