| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4795153
Max Phase: Preclinical
Molecular Formula: C68H83F2N13O12S2
Molecular Weight: 1376.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O
Standard InChI: InChI=1S/C68H83F2N13O12S2/c1-38(84)59-64(92)79-53(27-39-12-16-46(85)17-13-39)66(94)83-24-7-21-68(83,2)67(95)80-55(60(72)88)37-97-36-41-9-5-8-40(26-41)35-96-25-20-57(86)76-51(10-3-4-22-71)61(89)75-34-58(87)77-52(28-42-32-73-49-18-14-44(69)30-47(42)49)62(90)78-54(65(93)82-23-6-11-56(82)63(91)81-59)29-43-33-74-50-19-15-45(70)31-48(43)50/h5,8-9,12-19,26,30-33,38,51-56,59,73-74,84-85H,3-4,6-7,10-11,20-25,27-29,34-37,71H2,1-2H3,(H2,72,88)(H,75,89)(H,76,86)(H,77,87)(H,78,90)(H,79,92)(H,80,95)(H,81,91)/t38-,51+,52+,53+,54+,55+,56+,59+,68+/m1/s1
Standard InChI Key: SXUMLHZCSVRHKE-MWKZLACESA-N
Associated Targets(Human)
PCSK9/LDLR 155 Activities
Subtilisin/kexin type 9 362 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Alpha-chymotrypsin 819 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Elastase 1 100 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 1376.62 | Molecular Weight (Monoisotopic): 1375.5694 | 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. Alleyne C,Amin RP,Bhatt B,Bianchi E,Blain JC,Boyer N,Branca D,Embrey MW,Ha SN,Jette K,Johns DG,Kerekes AD,Koeplinger KA,LaPlaca D,Li N,Murphy B,Orth P,Ricardo A,Salowe S,Seyb K,Shahripour A,Stringer JR,Sun Y,Tracy R,Wu C,Xiong Y,Youm H,Zokian HJ,Tucker TJ. (2020) Series of Novel and Highly Potent Cyclic Peptide PCSK9 Inhibitors Derived from an mRNA Display Screen and Optimized via Structure-Based Design., 63 (22): [PMID:33170686] [10.1021/acs.jmedchem.0c01084] |
Source
Source(1):