ID: ALA4847226

Max Phase: Preclinical

Molecular Formula: C49H76N12O10

Molecular Weight: 993.22

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1)C(=O)O

Standard InChI:  InChI=1S/C49H76N12O10/c1-27(2)18-36(44(65)59-39(22-31-24-51-26-54-31)47(68)60-40(49(70)71)20-29(5)6)57-48(69)41(25-62)61-45(66)37(19-28(3)4)56-43(64)35(14-9-10-16-50)55-46(67)38(58-42(63)34-15-11-17-52-34)21-30-23-53-33-13-8-7-12-32(30)33/h7-8,12-13,23-24,26-29,34-41,52-53,62H,9-11,14-22,25,50H2,1-6H3,(H,51,54)(H,55,67)(H,56,64)(H,57,69)(H,58,63)(H,59,65)(H,60,68)(H,61,66)(H,70,71)/t34-,35-,36-,37-,38-,39-,40-,41-/m0/s1

Standard InChI Key:  SYYUADYABYGBDS-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: 993.22

Molecular Weight (Monoisotopic): 992.5807

AlogP: 0.17

#Rotatable Bonds: 30

Polar Surface Area: 343.75

Molecular Species: ZWITTERION

HBA: 12

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 22

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.74

CX Basic pKa: 14.93

CX LogP: -2.82

CX LogD: -4.64

Aromatic Rings: 3

Heavy Atoms: 71

QED Weighted: 0.04

Np Likeness Score: 0.11

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