ID: ALA4855588

Max Phase: Preclinical

Molecular Formula: C107H180N24O21

Molecular Weight: 2138.76

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@](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](Cc2ccccc2)NC(=O)CN)CCCCCC/C=C/CCC[C@@](C)(C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC1=O

Standard InChI:  InChI=1S/C107H180N24O21/c1-63(2)54-78(124-97(144)79(55-64(3)4)125-99(146)83(60-86(134)135)126-94(141)75(46-32-38-52-110)120-98(145)82(117-84(132)61-112)59-72-42-28-25-29-43-72)95(142)119-73(44-30-36-50-108)92(139)114-62-85(133)130-106(15)48-34-22-20-18-17-19-21-23-35-49-107(16,105(152)129-88(68(11)12)103(150)127-80(56-65(5)6)96(143)122-77(89(113)136)58-71-40-26-24-27-41-71)131-101(148)76(47-33-39-53-111)121-102(149)87(67(9)10)128-100(147)81(57-66(7)8)123-90(137)69(13)115-93(140)74(45-31-37-51-109)118-91(138)70(14)116-104(106)151/h19,21,24-29,40-43,63-70,73-83,87-88H,17-18,20,22-23,30-39,44-62,108-112H2,1-16H3,(H2,113,136)(H,114,139)(H,115,140)(H,116,151)(H,117,132)(H,118,138)(H,119,142)(H,120,145)(H,121,149)(H,122,143)(H,123,137)(H,124,144)(H,125,146)(H,126,141)(H,127,150)(H,128,147)(H,129,152)(H,130,133)(H,131,148)(H,134,135)/b21-19+/t69-,70-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,87-,88-,106-,107-/m0/s1

Standard InChI Key:  KWDZWADXKGZOJX-GECXZKLMSA-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: 2138.76

Molecular Weight (Monoisotopic): 2137.3755

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. 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]

Source

Source(1):

• Scientific Literature