ID: ALA4436940

Max Phase: Preclinical

Molecular Formula: C116H199N35O27

Molecular Weight: 2516.09

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O

Standard InChI:  InChI=1S/C116H199N35O27/c1-10-66(7)93(150-105(168)82(44-45-92(157)158)140-108(171)85(142-97(160)73(124)62-152)57-70-40-42-72(154)43-41-70)113(176)141-80(38-21-28-52-123)103(166)149-94(67(8)11-2)114(177)148-89(60-91(126)156)111(174)139-81(39-29-53-131-116(128)129)102(165)145-87(58-71-61-130-63-132-71)110(173)144-86(56-69-30-13-12-14-31-69)109(172)138-79(37-20-27-51-122)104(167)151-95(68(9)153)115(178)147-84(55-65(5)6)107(170)137-77(35-18-25-49-120)100(163)135-78(36-19-26-50-121)101(164)146-88(59-90(125)155)112(175)143-83(54-64(3)4)106(169)136-76(34-17-24-48-119)99(162)134-75(33-16-23-47-118)98(161)133-74(96(127)159)32-15-22-46-117/h12-14,30-31,40-43,61,63-68,73-89,93-95,152-154H,10-11,15-29,32-39,44-60,62,117-124H2,1-9H3,(H2,125,155)(H2,126,156)(H2,127,159)(H,130,132)(H,133,161)(H,134,162)(H,135,163)(H,136,169)(H,137,170)(H,138,172)(H,139,174)(H,140,171)(H,141,176)(H,142,160)(H,143,175)(H,144,173)(H,145,165)(H,146,164)(H,147,178)(H,148,177)(H,149,166)(H,150,168)(H,151,167)(H,157,158)(H4,128,129,131)/t66-,67-,68+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,93-,94-,95-/m0/s1

Standard InChI Key:  PXQPKGPXNSHWLX-BQQRRZMHSA-N

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

Properties

Molecular Weight: 2516.09

Molecular Weight (Monoisotopic): 2514.5275

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. Li C, Zhu C, Ren B, Yin X, Shim SH, Gao Y, Zhu J, Zhao P, Liu C, Yu R, Xia X, Zhang L..  (2019)  Two optimized antimicrobial peptides with therapeutic potential for clinical antibiotic-resistant Staphylococcus aureus.,  183  [PMID:31520928] [10.1016/j.ejmech.2019.111686]

Source

Source(1):

• Scientific Literature