ID: ALA4075544

Max Phase: Preclinical

Molecular Formula: C97H124N22O23S3

Molecular Weight: 2062.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@@H](C(=O)N[C@@H](C)C(=O)O)NC1=O)CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2

Standard InChI:  InChI=1S/C97H124N22O23S3/c1-47(2)28-64-83(127)114-71(88(132)105-50(5)97(141)142)44-143-41-52-29-53-31-54(30-52)43-145-46-73(96(140)119-27-15-24-76(119)92(136)109-65(32-55-38-101-61-19-10-7-16-58(55)61)84(128)107-69(37-79(123)124)82(126)104-49(4)94(138)117-25-13-22-74(117)90(134)108-64)115-86(130)66(33-56-39-102-62-20-11-8-17-59(56)62)110-91(135)75-23-14-26-118(75)95(139)70(36-78(100)122)112-85(129)67(34-57-40-103-63-21-12-9-18-60(57)63)111-93(137)80(51(6)120)116-87(131)68(35-77(99)121)106-89(133)72(45-144-42-53)113-81(125)48(3)98/h7-12,16-21,29-31,38-40,47-51,64-76,80,101-103,120H,13-15,22-28,32-37,41-46,98H2,1-6H3,(H2,99,121)(H2,100,122)(H,104,126)(H,105,132)(H,106,133)(H,107,128)(H,108,134)(H,109,136)(H,110,135)(H,111,137)(H,112,129)(H,113,125)(H,114,127)(H,115,130)(H,116,131)(H,123,124)(H,141,142)/t48-,49-,50-,51+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,80-/m0/s1

Standard InChI Key:  SXVQAILPCKZLEI-OFFIONHRSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 2062.39

Molecular Weight (Monoisotopic): 2060.8372

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. Teufel DP, Bennett G, Harrison H, van Rietschoten K, Pavan S, Stace C, Le Floch F, Van Bergen T, Vermassen E, Barbeaux P, Hu TT, Feyen JHM, Vanhove M..  (2018)  Stable and Long-Lasting, Novel Bicyclic Peptide Plasma Kallikrein Inhibitors for the Treatment of Diabetic Macular Edema.,  61  (7): [PMID:29517911] [10.1021/acs.jmedchem.7b01625]

Source

Source(1):

• Scientific Literature