(S)-N-((6S,9S,12S,15S,18S,21S)-9-((1H-indol-3-yl)methyl)-1-amino-12-(4-aminobutyl)-21-carbamoyl-15-((R)-1-hydroxyethyl)-1-imino-18-isobutyl-23-methyl-7,10,13,16,19-pentaoxo-2,8,11,14,17,20-hexaazatetracosan-6-yl)-6-amino-2-((S)-2-((S)-2-(2-aminoacetamido)-4-methylpentanamido)-4-methylpentanamido)hexanamide

ID: ALA4852506

Chembl Id: CHEMBL4852506

PubChem CID: 164611236

Max Phase: Preclinical

Molecular Formula: C59H103N17O11

Molecular Weight: 1226.58

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C59H103N17O11/c1-32(2)25-43(50(63)79)72-56(85)46(28-35(7)8)75-58(87)49(36(9)77)76-53(82)41(20-13-15-23-61)71-57(86)47(29-37-31-67-39-18-11-10-17-38(37)39)74-52(81)42(21-16-24-66-59(64)65)69-51(80)40(19-12-14-22-60)70-55(84)45(27-34(5)6)73-54(83)44(26-33(3)4)68-48(78)30-62/h10-11,17-18,31-36,40-47,49,67,77H,12-16,19-30,60-62H2,1-9H3,(H2,63,79)(H,68,78)(H,69,80)(H,70,84)(H,71,86)(H,72,85)(H,73,83)(H,74,81)(H,75,87)(H,76,82)(H4,64,65,66)/t36-,40+,41+,42+,43+,44+,45+,46+,47+,49+/m1/s1

Standard InChI Key:  VZMWXNRKSKSHLQ-MGUSGMLCSA-N

Alternative Forms

1. Parent:

   

   ALA4852506

   ---

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

Calculated Properties

Molecular Weight: 1226.58

Molecular Weight (Monoisotopic): 1225.8023

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. Gou S, Li B, Ouyang X, Ba Z, Zhong C, Zhang T, Chang L, Zhu Y, Zhang J, Zhu N, Zhang Y, Liu H, Ni J..  (2021)  Novel Broad-Spectrum Antimicrobial Peptide Derived from Anoplin and Its Activity on Bacterial Pneumonia in Mice.,  64  (15.0): [PMID:34180670] [10.1021/acs.jmedchem.1c00614]

Source

Source(1):

• Scientific Literature