ID: ALA5281473

Max Phase: Preclinical

Molecular Formula: C89H170N22O21

Molecular Weight: 1884.47

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC

Standard InChI:  InChI=1S/C89H170N22O21/c1-15-49(8)65(105-64(113)46-96)86(128)109-67(51(10)17-3)82(124)101-56(34-22-28-40-90)77(119)99-60(38-26-32-44-94)80(122)107-70(54(13)20-6)88(130)111-69(53(12)19-5)84(126)103-58(36-24-30-42-92)78(120)100-61(39-27-33-45-95)81(123)108-71(55(14)21-7)87(129)110-68(52(11)18-4)83(125)102-57(35-23-29-41-91)76(118)98-59(37-25-31-43-93)79(121)106-66(50(9)16-2)85(127)104-62(75(97)117)48-131-89-74(116)73(115)72(114)63(47-112)132-89/h49-63,65-74,89,112,114-116H,15-48,90-96H2,1-14H3,(H2,97,117)(H,98,118)(H,99,119)(H,100,120)(H,101,124)(H,102,125)(H,103,126)(H,104,127)(H,105,113)(H,106,121)(H,107,122)(H,108,123)(H,109,128)(H,110,129)(H,111,130)/t49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63+,65-,66-,67-,68-,69-,70-,71-,72-,73-,74+,89+/m0/s1

Standard InChI Key:  NDBPNDCTEVYKIQ-YUJAOKFCSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1884.47

Molecular Weight (Monoisotopic): 1883.2911

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. Cao R, Li L, Xu Z, Li J, Wu D, Wang Y, Zhu H..  (2023)  The lipidation and glycosylation enabling bioactivity enhancement and structural change of antibacterial peptide G3.,  90  [PMID:37182609] [10.1016/j.bmcl.2023.129322]

Source

Source(1):

• Scientific Literature