ID: ALA2251914

Max Phase: Preclinical

Molecular Formula: C57H82N18O8

Molecular Weight: 1147.40

Molecule Type: Protein

Representations

Canonical SMILES:  CC(=O)N[C@H](CCCNC(=N)N)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/C57H82N18O8/c1-34(76)69-42(23-13-27-65-56(61)62)50(78)72-45(24-14-28-66-57(63)64)52(80)70-43(21-9-11-25-58)51(79)71-44(22-10-12-26-59)53(81)75-48(31-37-33-68-41-20-8-6-18-39(37)41)55(83)74-47(29-35-15-3-2-4-16-35)54(82)73-46(49(60)77)30-36-32-67-40-19-7-5-17-38(36)40/h2-8,15-20,32-33,42-48,67-68H,9-14,21-31,58-59H2,1H3,(H2,60,77)(H,69,76)(H,70,80)(H,71,79)(H,72,78)(H,73,82)(H,74,83)(H,75,81)(H4,61,62,65)(H4,63,64,66)/t42-,43-,44-,45-,46-,47-,48-/m1/s1

Standard InChI Key:  BKJYCYKGOYTJPR-HAVSUIOUSA-N

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

Properties

Molecular Weight: 1147.40

Molecular Weight (Monoisotopic): 1146.6563

AlogP:

#Rotatable Bonds:

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Molecular Species:

HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

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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