ID: ALA5185478

Max Phase: Preclinical

Molecular Formula: C101H134N22O28S4

Molecular Weight: 2232.58

Representations

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)CSCC(=O)CSC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H]2CSCC(=O)CSC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]3CCCN3C2=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O

Standard InChI:  InChI=1S/C101H134N22O28S4/c1-52(2)37-68-88(137)114-70(40-56-42-106-63-20-10-8-18-60(56)63)98(147)120-33-11-21-76(120)95(144)113-69(39-55-41-105-62-19-9-7-17-59(55)62)89(138)118-73(49-153-45-57(125)44-152-48-72(93(142)112-68)116-85(134)61(102)38-54-15-5-4-6-16-54)91(140)110-66(26-30-81(104)128)97(146)123-36-14-24-79(123)100(149)122-35-13-23-78(122)94(143)109-65(27-31-82(129)130)86(135)107-53(3)84(133)119-75-51-155-47-58(126)46-154-50-74(92(141)111-67(101(150)151)28-32-83(131)132)117-87(136)64(25-29-80(103)127)108-90(139)71(43-124)115-96(145)77-22-12-34-121(77)99(75)148/h4-10,15-20,41-42,52-53,61,64-79,105-106,124H,11-14,21-40,43-51,102H2,1-3H3,(H2,103,127)(H2,104,128)(H,107,135)(H,108,139)(H,109,143)(H,110,140)(H,111,141)(H,112,142)(H,113,144)(H,114,137)(H,115,145)(H,116,134)(H,117,136)(H,118,138)(H,119,133)(H,129,130)(H,131,132)(H,150,151)/t53-,61-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-/m0/s1

Standard InChI Key:  VKISRTLASKFJSE-ICZGWFESSA-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: 2232.58

Molecular Weight (Monoisotopic): 2230.8621

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