ID: ALA5198206

Max Phase: Preclinical

Molecular Formula: C46H70N12O12S2

Molecular Weight: 1047.27

Representations

Canonical SMILES:  CC(C)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)CCCNC(=N)N)CSCc2cccc(n2)CSC[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CO)NC1=O

Standard InChI:  InChI=1S/C46H70N12O12S2/c1-24(2)15-31-39(63)54-33(17-26-10-12-29(61)13-11-26)41(65)52-32(16-25(3)4)40(64)55-34(18-59)42(66)58-37(44(68)56-35(19-60)45(69)70)23-72-21-28-8-5-7-27(51-28)20-71-22-36(43(67)53-31)57-38(62)30(47)9-6-14-50-46(48)49/h5,7-8,10-13,24-25,30-37,59-61H,6,9,14-23,47H2,1-4H3,(H,52,65)(H,53,67)(H,54,63)(H,55,64)(H,56,68)(H,57,62)(H,58,66)(H,69,70)(H4,48,49,50)/t30-,31-,32-,33-,34-,35-,36-,37-/m0/s1

Standard InChI Key:  NZTLEGVFCGIFRH-MDKUUQCZSA-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: 1047.27

Molecular Weight (Monoisotopic): 1046.4678

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