ID: ALA5185690

Max Phase: Preclinical

Molecular Formula: C46H66N14O15S2

Molecular Weight: 1119.25

Representations

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

Standard InChI:  InChI=1S/C46H66N14O15S2/c1-22(61)37-43(72)55-27(8-4-12-51-46(49)50)38(67)54-28(10-11-34(48)63)39(68)56-29(14-23-17-52-26-7-3-2-6-25(23)26)40(69)57-30(15-36(65)66)44(73)60-13-5-9-33(60)42(71)58-32(45(74)75)21-77-19-24(62)18-76-20-31(41(70)59-37)53-35(64)16-47/h2-3,6-7,17,22,27-33,37,52,61H,4-5,8-16,18-21,47H2,1H3,(H2,48,63)(H,53,64)(H,54,67)(H,55,72)(H,56,68)(H,57,69)(H,58,71)(H,59,70)(H,65,66)(H,74,75)(H4,49,50,51)/t22-,27+,28+,29+,30+,31+,32+,33+,37+/m1/s1

Standard InChI Key:  QRDGKQSDVDYEDD-WLLRZNNESA-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: 1119.25

Molecular Weight (Monoisotopic): 1118.4273

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