ID: ALA5207509

Max Phase: Preclinical

Molecular Formula: C44H62N10O13S2

Molecular Weight: 1003.17

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](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O

Standard InChI:  InChI=1S/C44H62N10O13S2/c1-23(2)15-30-39(61)50-31(16-24-8-10-27(57)11-9-24)40(62)48-29(12-13-36(45)58)38(60)51-32(17-55)41(63)54-35(43(65)52-33(18-56)44(66)67)22-69-20-26-6-3-5-25(47-26)19-68-21-34(42(64)49-30)53-37(59)28-7-4-14-46-28/h3,5-6,8-11,23,28-35,46,55-57H,4,7,12-22H2,1-2H3,(H2,45,58)(H,48,62)(H,49,64)(H,50,61)(H,51,60)(H,52,65)(H,53,59)(H,54,63)(H,66,67)/t28-,29-,30-,31-,32-,33-,34-,35-/m0/s1

Standard InChI Key:  WKHCBWVUQBHPPE-DZCXQCEKSA-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: 1003.17

Molecular Weight (Monoisotopic): 1002.3939

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