(S)-2,6-diamino-N-((2S,5S,8S,11S,14S,17S,20S,23S,26S)-2,5,14,23-tetrakis((1H-indol-3-yl)methyl)-1-amino-8,11,20-tris(4-aminobutyl)-17-(3-guanidinopropyl)-27-(1H-indol-3-yl)-1,4,7,10,13,16,19,22,25-nonaoxo-3,6,9,12,15,18,21,24-octaazaheptacosan-26-yl)hexanamide

ID: ALA4850509

Chembl Id: CHEMBL4850509

PubChem CID: 164613339

Max Phase: Preclinical

Molecular Formula: C85H113N23O10

Molecular Weight: 1616.99

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C85H113N23O10/c86-35-15-11-25-60(90)76(110)105-71(41-51-46-96-62-27-7-2-21-56(51)62)84(118)108-73(43-53-48-98-64-29-9-4-23-58(53)64)82(116)103-67(32-13-17-37-88)78(112)101-69(34-19-39-94-85(92)93)80(114)106-72(42-52-47-97-63-28-8-3-22-57(52)63)81(115)102-66(31-12-16-36-87)77(111)100-68(33-14-18-38-89)79(113)107-74(44-54-49-99-65-30-10-5-24-59(54)65)83(117)104-70(75(91)109)40-50-45-95-61-26-6-1-20-55(50)61/h1-10,20-24,26-30,45-49,60,66-74,95-99H,11-19,25,31-44,86-90H2,(H2,91,109)(H,100,111)(H,101,112)(H,102,115)(H,103,116)(H,104,117)(H,105,110)(H,106,114)(H,107,113)(H,108,118)(H4,92,93,94)/t60-,66-,67-,68-,69-,70-,71-,72-,73-,74-/m0/s1

Standard InChI Key:  IXTLZMUMUUDCGO-ACWUKVAGSA-N

Alternative Forms

1. Parent:

   

   ALA4850509

   ---

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: 1616.99

Molecular Weight (Monoisotopic): 1615.9041

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