ID: ALA5192991
PubChem CID: 168285783
Max Phase: Preclinical
Molecular Formula: C50H69N15O14S2
Molecular Weight: 1168.33
Associated Items:
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
Molfile:
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M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| 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: ┄ |
| 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(1):