ID: ALA5177855

Max Phase: Preclinical

Molecular Formula: C90H133N25O25S4

Molecular Weight: 2093.47

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)CSCc2cccc(n2)CSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]2CSCc3cccc(n3)CSC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC2=O)NC(=O)[C@H](C)NC1=O

Standard InChI:  InChI=1S/C90H133N25O25S4/c1-8-45(4)73-89(139)100-48(7)77(127)113-66(43-144-39-53-17-12-16-51(102-53)37-142-41-64(111-78(128)55(92)24-26-68(93)118)86(136)106-58(30-44(2)3)81(131)107-59(83(133)114-73)31-49-20-22-54(117)23-21-49)90(140)115-29-13-19-67(115)88(138)110-62(35-116)84(134)99-46(5)75(125)98-47(6)76(126)105-57(18-9-10-28-91)80(130)112-65-42-143-38-52-15-11-14-50(101-52)36-141-40-63(85(135)104-56(74(96)124)25-27-69(94)119)103-71(121)34-97-79(129)60(32-70(95)120)108-82(132)61(33-72(122)123)109-87(65)137/h11-12,14-17,20-23,44-48,55-67,73,116-117H,8-10,13,18-19,24-43,91-92H2,1-7H3,(H2,93,118)(H2,94,119)(H2,95,120)(H2,96,124)(H,97,129)(H,98,125)(H,99,134)(H,100,139)(H,103,121)(H,104,135)(H,105,126)(H,106,136)(H,107,131)(H,108,132)(H,109,137)(H,110,138)(H,111,128)(H,112,130)(H,113,127)(H,114,133)(H,122,123)/t45-,46-,47-,48-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,73-/m0/s1

Standard InChI Key:  UQYMNOHSWSJTHE-BQPYSTBTSA-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: 2093.47

Molecular Weight (Monoisotopic): 2091.8787

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. Gonschorek P, Zorzi A, Maric T, Le Jeune M, Schüttel M, Montagnon M, Gómez-Ojea R, Vollmar DP, Whitfield C, Reymond L, Carle V, Verma H, Schilling O, Hovnanian A, Heinis C..  (2022)  Phage Display Selected Cyclic Peptide Inhibitors of Kallikrein-Related Peptidases 5 and 7 and Their In Vivo Delivery to the Skin.,  65  (14.0): [PMID:35653695] [10.1021/acs.jmedchem.2c00306]

Source

Source(1):

• Scientific Literature