ID: ALA5191079

Max Phase: Preclinical

Molecular Formula: C46H67N9O12S2

Molecular Weight: 1002.23

Representations

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2)CSCc2cccc(n2)CSC[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O

Standard InChI:  InChI=1S/C46H67N9O12S2/c1-24(2)16-32-40(60)51-34(18-27-11-13-30(58)14-12-27)41(61)49-33(17-25(3)4)42(62)55-38(26(5)57)45(65)54-37(44(64)52-35(19-56)46(66)67)23-69-21-29-9-6-8-28(48-29)20-68-22-36(43(63)50-32)53-39(59)31-10-7-15-47-31/h6,8-9,11-14,24-26,31-38,47,56-58H,7,10,15-23H2,1-5H3,(H,49,61)(H,50,63)(H,51,60)(H,52,64)(H,53,59)(H,54,65)(H,55,62)(H,66,67)/t26-,31+,32+,33+,34+,35+,36+,37+,38+/m1/s1

Standard InChI Key:  ISUSQZFGDDMFEG-AMBSUKFJSA-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: 1002.23

Molecular Weight (Monoisotopic): 1001.4351

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