ID: ALA5204039

Max Phase: Preclinical

Molecular Formula: C47H74N12O13S2

Molecular Weight: 1079.31

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]2CCCN2)CSCC(=O)CSC[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC1=O

Standard InChI:  InChI=1S/C47H74N12O13S2/c1-24(2)16-32-41(66)52-26(5)38(63)53-31(9-7-15-51-47(48)49)40(65)59-37(45(70)57-35(19-60)46(71)72)23-74-21-29(62)20-73-22-36(58-39(64)30-8-6-14-50-30)44(69)55-33(17-25(3)4)42(67)56-34(43(68)54-32)18-27-10-12-28(61)13-11-27/h10-13,24-26,30-37,50,60-61H,6-9,14-23H2,1-5H3,(H,52,66)(H,53,63)(H,54,68)(H,55,69)(H,56,67)(H,57,70)(H,58,64)(H,59,65)(H,71,72)(H4,48,49,51)/t26-,30-,31-,32-,33-,34-,35-,36+,37-/m0/s1

Standard InChI Key:  RTKNZKHVHKEAIK-OKFTZIRFSA-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: 1079.31

Molecular Weight (Monoisotopic): 1078.4940

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