| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4760821
Max Phase: Preclinical
Molecular Formula: C96H119N20O25P
Molecular Weight: 1984.10
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc4cc(O)ccc4c3Oc3c2ccc2cc(O)ccc32)C(N)=O)NC1=O
Standard InChI: InChI=1S/C96H119N20O25P/c1-51(2)78-90(130)113-73(49-76(119)102-38-41-137-42-43-138-50-77(120)108-68(81(97)121)16-8-9-35-103-83(123)58-25-32-65-64(48-58)93(133)140-96(65)66-33-23-56-46-59(117)26-30-62(56)79(66)139-80-63-31-27-60(118)47-57(63)24-34-67(80)96)87(127)112-71(44-54-14-6-5-7-15-54)86(126)106-52(3)82(122)107-53(4)91(131)116-40-13-20-75(116)92(132)115-39-12-19-74(115)89(129)110-70(18-11-37-105-95(100)101)84(124)109-69(17-10-36-104-94(98)99)85(125)111-72(88(128)114-78)45-55-21-28-61(29-22-55)141-142(134,135)136/h5-7,14-15,21-34,46-48,51-53,68-75,78,117-118H,8-13,16-20,35-45,49-50H2,1-4H3,(H2,97,121)(H,102,119)(H,103,123)(H,106,126)(H,107,122)(H,108,120)(H,109,124)(H,110,129)(H,111,125)(H,112,127)(H,113,130)(H,114,128)(H4,98,99,104)(H4,100,101,105)(H2,134,135,136)/t52-,53+,68-,69-,70-,71-,72-,73-,74-,75+,78-/m0/s1
Standard InChI Key: WAWFWUZOFSLAPI-NEKOHDDDSA-N
Associated Targets(Human)
Dual specificity mitogen-activated protein kinase kinase; MEK1/2 426 Activities
Growth factor receptor-bound protein 2 663 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: 1984.10 | Molecular Weight (Monoisotopic): 1982.8393 | 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. Wen J,Liao H,Stachowski K,Hempfling JP,Qian Z,Yuan C,Foster MP,Pei D. (2020) Rational design of cell-permeable cyclic peptides containing a d-Pro-l-Pro motif., 28 (20.0): [PMID:33069067] [10.1016/j.bmc.2020.115711] |
Source
Source(1):