ID: ALA1240731

Max Phase: Preclinical

Molecular Formula: C97H164N24O22

Molecular Weight: 2018.53

Molecule Type: Protein

Representations

Synonyms (1): Ascaphin-8
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C

Standard InChI:  InChI=1S/C97H164N24O22/c1-52(2)43-69(115-91(137)70(44-53(3)4)116-93(139)74(49-77(125)126)117-87(133)66(37-25-29-41-100)111-92(138)73(108-75(123)50-102)48-63-33-21-18-22-34-63)89(135)110-64(35-23-27-39-98)85(131)104-51-76(124)105-58(13)82(128)106-59(14)83(129)109-65(36-24-28-40-99)86(132)107-60(15)84(130)114-72(46-55(7)8)94(140)119-78(56(9)10)95(141)112-67(38-26-30-42-101)88(134)121-80(61(16)122)97(143)120-79(57(11)12)96(142)118-71(45-54(5)6)90(136)113-68(81(103)127)47-62-31-19-17-20-32-62/h17-22,31-34,52-61,64-74,78-80,122H,23-30,35-51,98-102H2,1-16H3,(H2,103,127)(H,104,131)(H,105,124)(H,106,128)(H,107,132)(H,108,123)(H,109,129)(H,110,135)(H,111,138)(H,112,141)(H,113,136)(H,114,130)(H,115,137)(H,116,139)(H,117,133)(H,118,142)(H,119,140)(H,120,143)(H,121,134)(H,125,126)/t58-,59-,60-,61+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,78-,79-,80-/m0/s1

Standard InChI Key:  HKSIJFPILGFPDG-GAQAHWELSA-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: 2018.53

Molecular Weight (Monoisotopic): 2017.2452

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. Wang G, Watson KM, Peterkofsky A, Buckheit RW..  (2010)  Identification of novel human immunodeficiency virus type 1-inhibitory peptides based on the antimicrobial peptide database.,  54  (3): [PMID:20086159] [10.1128/aac.01448-09]

2. Liu J, Chen S, Chai XY, Gao F, Wang C, Tang H, Li X, Liu Y, Hu HG..  (2021)  Design, synthesis, and biological evaluation of stapled ascaphin-8 peptides.,  40  [PMID:33932712] [10.1016/j.bmc.2021.116158]

3. Hu Y, Li H, Qu R, He T, Tang X, Chen W, Li L, Bai H, Li C, Wang W, Fu G, Luo G, Xia X, Zhang J..  (2022)  Lysine Stapling Screening Provides Stable and Low Toxic Cationic Antimicrobial Peptides Combating Multidrug-Resistant Bacteria In Vitro and In Vivo.,  65  (1.0): [PMID:34968054] [10.1021/acs.jmedchem.1c01754]

Source

Source(1):

• Scientific Literature