| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5175534
Max Phase: Preclinical
Molecular Formula: C89H135N27O25S4
Molecular Weight: 2111.49
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](C(C)C)C(=O)N2)NC(=O)CNC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C1=O
Standard InChI: InChI=1S/C89H135N27O25S4/c1-44(2)31-57-87(141)116-30-18-26-62(116)83(137)106-52(23-14-15-27-90)74(128)115-71(47(7)117)84(138)100-36-63(118)97-37-64(119)103-58-40-142-144-42-60-81(135)105-51(25-17-29-96-89(93)94)73(127)99-39-66(121)102-56(35-68(124)125)76(130)108-54(33-49-21-12-9-13-22-49)78(132)114-70(46(5)6)86(140)112-61(82(136)109-57)43-145-143-41-59(110-79(58)133)80(134)104-50(24-16-28-95-88(91)92)72(126)98-38-65(120)101-55(34-67(122)123)75(129)107-53(32-48-19-10-8-11-20-48)77(131)113-69(45(3)4)85(139)111-60/h8-13,19-22,44-47,50-62,69-71,117H,14-18,23-43,90H2,1-7H3,(H,97,118)(H,98,126)(H,99,127)(H,100,138)(H,101,120)(H,102,121)(H,103,119)(H,104,134)(H,105,135)(H,106,137)(H,107,129)(H,108,130)(H,109,136)(H,110,133)(H,111,139)(H,112,140)(H,113,131)(H,114,132)(H,115,128)(H,122,123)(H,124,125)(H4,91,92,95)(H4,93,94,96)/t47-,50+,51+,52+,53-,54-,55+,56+,57+,58+,59+,60+,61+,62+,69+,70+,71+/m1/s1
Standard InChI Key: MKXYXLLDTVYISF-UDVWPFKFSA-N
Associated Targets(Human)
Integrin alpha-V/beta-3 2708 Activities
Integrin alpha-V/beta-5 589 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Integrin alpha-IIb/beta-3 3481 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Integrin alpha-5/beta-1 686 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 2111.49 | Molecular Weight (Monoisotopic): 2109.9005 | 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. Chen Y, Jia L, Zhu G, Wang W, Geng M, Lu H, Zhang Y, Zhou M, Zhang F, Cheng X.. (2022) Sortase A-mediated cyclization of novel polycyclic RGD peptides for ανβ3 integrin targeting., 73 [PMID:35839966] [10.1016/j.bmcl.2022.128888] |
Source
Source(1):