ID: ALA5192991

Max Phase: Preclinical

Molecular Formula: C50H69N15O14S2

Molecular Weight: 1168.33

Representations

Canonical SMILES:  C[C@@H](O)[C@@H]1NC(=O)[C@@H](NC(=O)CN)CSCc2cccc(n2)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/C50H69N15O14S2/c1-25(66)41-47(76)60-31(11-5-15-55-50(53)54)42(71)59-32(13-14-38(52)67)43(72)61-33(17-26-20-56-30-10-3-2-9-29(26)30)44(73)62-34(18-40(69)70)48(77)65-16-6-12-37(65)46(75)63-36(49(78)79)24-81-22-28-8-4-7-27(57-28)21-80-23-35(45(74)64-41)58-39(68)19-51/h2-4,7-10,20,25,31-37,41,56,66H,5-6,11-19,21-24,51H2,1H3,(H2,52,67)(H,58,68)(H,59,71)(H,60,76)(H,61,72)(H,62,73)(H,63,75)(H,64,74)(H,69,70)(H,78,79)(H4,53,54,55)/t25-,31+,32+,33+,34+,35+,36+,37+,41+/m1/s1

Standard InChI Key:  RLNXIPQRAINUTR-YGBGOROFSA-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: 1168.33

Molecular Weight (Monoisotopic): 1167.4590

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