(S)-6-amino-N-((S)-6-amino-1-((S)-1-((S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-ylamino)-1-oxo-3-phenylpropan-2-ylamino)-1-oxohexan-2-yl)-2-((2S,5S,8S,11S,14S)-2,11-bis((1H-indol-3-yl)methyl)-17-amino-8-(4-aminobutyl)-5-(3-guanidinopropyl)-14-isobutyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentaazaheptadecanamido)hexanamide

ID: ALA4853738

Chembl Id: CHEMBL4853738

PubChem CID: 164615720

Max Phase: Preclinical

Molecular Formula: C74H104N20O10

Molecular Weight: 1433.78

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C74H104N20O10/c1-44(2)35-60(86-64(95)40-78)70(101)94-63(39-48-43-85-54-26-11-8-23-51(48)54)73(104)90-56(28-13-16-32-76)67(98)88-58(30-18-34-82-74(80)81)69(100)93-62(38-47-42-84-53-25-10-7-22-50(47)53)72(103)89-55(27-12-15-31-75)66(97)87-57(29-14-17-33-77)68(99)92-61(36-45-19-4-3-5-20-45)71(102)91-59(65(79)96)37-46-41-83-52-24-9-6-21-49(46)52/h3-11,19-26,41-44,55-63,83-85H,12-18,27-40,75-78H2,1-2H3,(H2,79,96)(H,86,95)(H,87,97)(H,88,98)(H,89,103)(H,90,104)(H,91,102)(H,92,99)(H,93,100)(H,94,101)(H4,80,81,82)/t55-,56-,57-,58-,59-,60-,61-,62-,63-/m0/s1

Standard InChI Key:  KPRRXBOUZCDTQO-VRHFSORASA-N

Alternative Forms

1. Parent:

   

   ALA4853738

   ---

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: 1433.78

Molecular Weight (Monoisotopic): 1432.8244

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