ID: ALA5198215

Max Phase: Preclinical

Molecular Formula: C55H82N16O18S2

Molecular Weight: 1319.49

Representations

Canonical SMILES:  CC(C)C[C@@H]1NC(=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]([C@@H](C)O)NC(=O)[C@@H](NC(=O)CN)CSCC(=O)CSC[C@@H](C(=O)O)NC1=O

Standard InChI:  InChI=1S/C55H82N16O18S2/c1-26(2)16-34-47(81)69-39(54(88)89)25-91-23-29(74)22-90-24-38(62-42(76)19-56)50(84)70-44(27(3)73)52(86)64-32(10-6-14-60-55(58)59)45(79)63-33(12-13-41(57)75)46(80)66-35(17-28-20-61-31-9-5-4-8-30(28)31)48(82)67-36(18-43(77)78)53(87)71-15-7-11-40(71)51(85)68-37(21-72)49(83)65-34/h4-5,8-9,20,26-27,32-40,44,61,72-73H,6-7,10-19,21-25,56H2,1-3H3,(H2,57,75)(H,62,76)(H,63,79)(H,64,86)(H,65,83)(H,66,80)(H,67,82)(H,68,85)(H,69,81)(H,70,84)(H,77,78)(H,88,89)(H4,58,59,60)/t27-,32+,33+,34+,35+,36+,37+,38+,39+,40+,44+/m1/s1

Standard InChI Key:  FEMPEVVCTMZFEK-RTXJLACASA-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: 1319.49

Molecular Weight (Monoisotopic): 1318.5434

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