| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5172097
Max Phase: Preclinical
Molecular Formula: C101H152ClN27O31S
Molecular Weight: 2308.01
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCOCCOCCC(=O)NCOCCOCCC(=O)NC(CCCCNC(=O)CCOCCOCNC(=O)CCOCCOCNC(=O)CNC(=O)CNC(=O)CNCCCn1cc(-c2cccc(-n3nc(-c4ccc(Cl)cc4)c4c(N)ncnc43)c2)nn1)C(=O)N[C@@H](CCC(=O)O)C(=O)OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
Standard InChI: InChI=1S/C101H152ClN27O31S/c1-60(2)43-69(119-97(147)70(44-61(3)4)121-99(149)72(47-77(104)130)117-82(135)49-103)96(146)120-71(45-62(5)6)98(148)122-73(48-87(141)142)94(144)115-59-159-42-38-154-33-26-80(133)113-57-157-40-37-155-34-27-81(134)116-67(95(145)118-68(22-23-86(139)140)100(150)160-88(143)17-8-7-16-76-91-75(54-161-76)123-101(151)124-91)15-9-10-29-107-78(131)24-31-152-35-39-156-56-112-79(132)25-32-153-36-41-158-58-114-85(138)52-109-84(137)51-108-83(136)50-106-28-12-30-128-53-74(125-127-128)64-13-11-14-66(46-64)129-93-89(92(105)110-55-111-93)90(126-129)63-18-20-65(102)21-19-63/h11,13-14,18-21,46,53,55,60-62,67-73,75-76,91,106H,7-10,12,15-17,22-45,47-52,54,56-59,103H2,1-6H3,(H2,104,130)(H,107,131)(H,108,136)(H,109,137)(H,112,132)(H,113,133)(H,114,138)(H,115,144)(H,116,134)(H,117,135)(H,118,145)(H,119,147)(H,120,146)(H,121,149)(H,122,148)(H,139,140)(H,141,142)(H2,105,110,111)(H2,123,124,151)/t67?,68-,69-,70-,71-,72-,73-,75-,76-,91-/m0/s1
Standard InChI Key: WUIGRHSJSVNEQY-HRZXLNMMSA-N
Associated Targets(Human)
Ephrin type-A receptor 3 1582 Activities
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 |
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: 2308.01 | Molecular Weight (Monoisotopic): 2306.0557 | 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. Lee S, Kim J, Jo J, Chang JW, Sim J, Yun H.. (2021) Recent advances in development of hetero-bivalent kinase inhibitors., 216 [PMID:33730624] [10.1016/j.ejmech.2021.113318] |
Source
Source(1):