ID: ALA5196523

Max Phase: Preclinical

Molecular Formula: C91H139N27O28S5

Molecular Weight: 2219.61

Representations

Canonical SMILES:  CSCC[C@H](N)C(=O)N[C@H]1CSCC(=O)CSC[C@@H](C(=O)N[C@H]2CSCC(=O)CSC[C@@H](C(=O)N3CCC[C@H]3C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]3CCCN3C2=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC1=O

Standard InChI:  InChI=1S/C91H139N27O28S5/c1-44(2)30-56-77(133)112-62(82(138)113-63-42-150-38-48(123)39-151-43-64(88(144)118-28-11-18-67(118)89(145)146)114-85(141)71(45(3)121)115-76(132)53(15-8-25-100-91(97)98)102-74(130)55(20-22-69(94)125)105-83(139)65-16-10-27-117(65)87(63)143)41-149-37-47(122)36-148-40-61(111-72(128)50(92)23-29-147-4)81(137)109-59(34-119)79(135)103-52(14-7-24-99-90(95)96)73(129)104-54(19-21-68(93)124)75(131)107-57(31-46-33-101-51-13-6-5-12-49(46)51)78(134)108-58(32-70(126)127)86(142)116-26-9-17-66(116)84(140)110-60(35-120)80(136)106-56/h5-6,12-13,33,44-45,50,52-67,71,101,119-121H,7-11,14-32,34-43,92H2,1-4H3,(H2,93,124)(H2,94,125)(H,102,130)(H,103,135)(H,104,129)(H,105,139)(H,106,136)(H,107,131)(H,108,134)(H,109,137)(H,110,140)(H,111,128)(H,112,133)(H,113,138)(H,114,141)(H,115,132)(H,126,127)(H,145,146)(H4,95,96,99)(H4,97,98,100)/t45-,50+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,71+/m1/s1

Standard InChI Key:  UJIXDVQZFYYXNE-QWDQECCDSA-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: 2219.61

Molecular Weight (Monoisotopic): 2217.8886

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