(R)-2-((R)-2-((R)-2-acetamido-3-(1H-imidazol-5-yl)propanamido)-5-guanidinopentanamido)-6-amino-N-((R)-6-amino-1-((R)-1-((R)-1-((R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-ylamino)-1-oxo-3-phenylpropan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-ylamino)-1-oxohexan-2-yl)hexanamide

ID: ALA2251913

PubChem CID: 76326357

Max Phase: Preclinical

Molecular Formula: C57H77N17O8

Molecular Weight: 1128.35

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(=N)N)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](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O

Standard InChI:  InChI=1S/C57H77N17O8/c1-34(75)68-49(29-38-32-63-33-67-38)56(82)71-45(22-13-25-64-57(61)62)52(78)69-43(20-9-11-23-58)51(77)70-44(21-10-12-24-59)53(79)74-48(28-37-31-66-42-19-8-6-17-40(37)42)55(81)73-47(26-35-14-3-2-4-15-35)54(80)72-46(50(60)76)27-36-30-65-41-18-7-5-16-39(36)41/h2-8,14-19,30-33,43-49,65-66H,9-13,20-29,58-59H2,1H3,(H2,60,76)(H,63,67)(H,68,75)(H,69,78)(H,70,77)(H,71,82)(H,72,80)(H,73,81)(H,74,79)(H4,61,62,64)/t43-,44-,45-,46-,47-,48-,49-/m1/s1

Standard InChI Key:  SSKFBXFYDPCYDZ-KMPIMISSSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2251913

   Ac-D-His-D-Arg-D-Lys-D-Lys-D-Trp-D-Phe-D-Trp-NH2

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1128.35

Molecular Weight (Monoisotopic): 1127.6141

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. Muñoz A, López-García B, Marcos JF..  (2007)  Comparative study of antimicrobial peptides to control citrus postharvest decay caused by Penicillium digitatum.,  55  (20): [PMID:17867640] [10.1021/jf0718143]

Source

Source(1):

• Scientific Literature