ID: ALA538206

Max Phase: Preclinical

Molecular Formula: C59H112N22O12

Molecular Weight: 1321.69

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCC(N)=O)C(C)C)[C@@H](C)CC)C(C)C)C(C)C

Standard InChI:  InChI=1S/C59H112N22O12/c1-15-32(11)44(55(92)75-38(22-19-25-70-59(66)67)49(86)77-41(29(5)6)52(89)73-34(13)46(83)71-27-40(61)82)81-54(91)43(31(9)10)78-53(90)42(30(7)8)79-56(93)45(33(12)16-2)80-50(87)37(21-18-24-69-58(64)65)74-47(84)35(14)72-51(88)39(26-28(3)4)76-48(85)36(60)20-17-23-68-57(62)63/h28-39,41-45H,15-27,60H2,1-14H3,(H2,61,82)(H,71,83)(H,72,88)(H,73,89)(H,74,84)(H,75,92)(H,76,85)(H,77,86)(H,78,90)(H,79,93)(H,80,87)(H,81,91)(H4,62,63,68)(H4,64,65,69)(H4,66,67,70)/t32-,33-,34-,35-,36-,37-,38-,39-,41-,42-,43-,44-,45-/m0/s1

Standard InChI Key:  ULUCZNUUUYEMTH-XWTRIGCWSA-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: 1321.69

Molecular Weight (Monoisotopic): 1320.8830

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. Kindrachuk J, Paur N, Reiman C, Scruten E, Napper S..  (2007)  The PhoQ-activating potential of antimicrobial peptides contributes to antimicrobial efficacy and is predictive of the induction of bacterial resistance.,  51  (12): [PMID:17938183] [10.1128/aac.00854-07]

Source

Source(1):

• Scientific Literature