(S)-N-((6S,9S,12S,15S,18S,21S)-21-((1H-indol-3-yl)methyl)-1,22-diamino-12-(4-aminobutyl)-18-benzyl-9-sec-butyl-15-((R)-1-hydroxyethyl)-1-imino-7,10,13,16,19,22-hexaoxo-2,8,11,14,17,20-hexaazadocosan-6-yl)-6-amino-2-((S)-2-((S)-2-(2-aminoacetamido)-3-(1H-indol-3-yl)propanamido)-3-phenylpropanamido)hexanamide

ID: ALA4845719

Chembl Id: CHEMBL4845719

PubChem CID: 164608887

Max Phase: Preclinical

Molecular Formula: C70H98N18O11

Molecular Weight: 1367.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)[C@@H](C)O

Standard InChI:  InChI=1S/C70H98N18O11/c1-4-41(2)59(68(98)83-52(29-16-18-32-72)64(94)88-60(42(3)89)69(99)86-56(35-44-22-9-6-10-23-44)66(96)84-54(61(74)91)36-45-39-78-49-26-13-11-24-47(45)49)87-63(93)53(30-19-33-77-70(75)76)81-62(92)51(28-15-17-31-71)82-65(95)55(34-43-20-7-5-8-21-43)85-67(97)57(80-58(90)38-73)37-46-40-79-50-27-14-12-25-48(46)50/h5-14,20-27,39-42,51-57,59-60,78-79,89H,4,15-19,28-38,71-73H2,1-3H3,(H2,74,91)(H,80,90)(H,81,92)(H,82,95)(H,83,98)(H,84,96)(H,85,97)(H,86,99)(H,87,93)(H,88,94)(H4,75,76,77)/t41-,42+,51-,52-,53-,54-,55-,56-,57-,59-,60-/m0/s1

Standard InChI Key:  MLCCZNAQALEXDV-DPIQOGBTSA-N

Alternative Forms

1. Parent:

   

   ALA4845719

   ---

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: 1367.67

Molecular Weight (Monoisotopic): 1366.7662

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