ID: ALA559226

Max Phase: Preclinical

Molecular Formula: C74H134N32O12

Molecular Weight: 1664.10

Molecule Type: Protein

Representations

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

Standard InChI:  InChI=1S/C74H134N32O12/c1-11-40(9)55(67(117)100-50(28-20-34-94-74(87)88)61(111)102-52(37(3)4)64(114)99-48(26-18-32-92-72(83)84)59(109)96-46(57(76)107)24-16-30-90-70(79)80)106-66(116)54(39(7)8)103-65(115)53(38(5)6)104-68(118)56(41(10)12-2)105-62(112)49(27-19-33-93-73(85)86)98-63(113)51(35-42-36-95-45-23-14-13-21-43(42)45)101-60(110)47(25-17-31-91-71(81)82)97-58(108)44(75)22-15-29-89-69(77)78/h13-14,21,23,36-41,44,46-56,95H,11-12,15-20,22,24-35,75H2,1-10H3,(H2,76,107)(H,96,109)(H,97,108)(H,98,113)(H,99,114)(H,100,117)(H,101,110)(H,102,111)(H,103,115)(H,104,118)(H,105,112)(H,106,116)(H4,77,78,89)(H4,79,80,90)(H4,81,82,91)(H4,83,84,92)(H4,85,86,93)(H4,87,88,94)/t40-,41-,44-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-/m0/s1

Standard InChI Key:  LQGUCZSKAZXSQC-NPZHTUCFSA-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: 1664.10

Molecular Weight (Monoisotopic): 1663.0859

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]

2. Knappe D, Henklein P, Hoffmann R, Hilpert K..  (2010)  Easy strategy to protect antimicrobial peptides from fast degradation in serum.,  54  (9): [PMID:20585128] [10.1128/aac.00300-10]

3. Hilpert K, McLeod B, Yu J, Elliott MR, Rautenbach M, Ruden S, Bürck J, Muhle-Goll C, Ulrich AS, Keller S, Hancock RE..  (2010)  Short cationic antimicrobial peptides interact with ATP.,  54  (10): [PMID:20660668] [10.1128/aac.01664-09]

Source

Source(1):

• Scientific Literature