(S)-6-amino-N-((2S,3R)-1-((S)-1-((S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-ylamino)-3-hydroxy-1-oxobutan-2-yl)-2-((2S,5S,8S,11S,14S)-2,11,14-tris((1H-indol-3-yl)methyl)-17-amino-8-(4-aminobutyl)-5-(3-guanidinopropyl)-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentaazaheptadecanamido)hexanamide

ID: ALA4859995

Chembl Id: CHEMBL4859995

PubChem CID: 164610996

Max Phase: Preclinical

Molecular Formula: C79H99N21O11

Molecular Weight: 1518.80

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C79H99N21O11/c1-44(101)69(78(111)99-67(37-49-43-91-59-26-11-6-21-54(49)59)77(110)96-63(70(83)103)33-45-39-87-55-22-7-2-17-50(45)55)100-73(106)61(28-13-15-31-81)95-75(108)65(35-47-41-89-57-24-9-4-19-52(47)57)97-72(105)62(29-16-32-86-79(84)85)93-71(104)60(27-12-14-30-80)94-76(109)66(36-48-42-90-58-25-10-5-20-53(48)58)98-74(107)64(92-68(102)38-82)34-46-40-88-56-23-8-3-18-51(46)56/h2-11,17-26,39-44,60-67,69,87-91,101H,12-16,27-38,80-82H2,1H3,(H2,83,103)(H,92,102)(H,93,104)(H,94,109)(H,95,108)(H,96,110)(H,97,105)(H,98,107)(H,99,111)(H,100,106)(H4,84,85,86)/t44-,60+,61+,62+,63+,64+,65+,66+,67+,69+/m1/s1

Standard InChI Key:  JGTXCHJJFVRRFF-HMBSCZBYSA-N

Alternative Forms

1. Parent:

   

   ALA4859995

   ---

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: 1518.80

Molecular Weight (Monoisotopic): 1517.7833

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