| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4793182
Max Phase: Preclinical
Molecular Formula: C35H45N9O8
Molecular Weight: 719.80
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cccc3c(C[C@H]4NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC4=O)c[nH]c23)cc1
Standard InChI: InChI=1S/C35H45N9O8/c1-18(2)29-34(51)42-24(8-5-13-38-35(36)37)31(48)40-17-27(45)41-26(15-28(46)47)32(49)43-25(33(50)44-29)14-20-16-39-30-22(6-4-7-23(20)30)19-9-11-21(52-3)12-10-19/h4,6-7,9-12,16,18,24-26,29,39H,5,8,13-15,17H2,1-3H3,(H,40,48)(H,41,45)(H,42,51)(H,43,49)(H,44,50)(H,46,47)(H4,36,37,38)/t24-,25+,26-,29-/m0/s1
Standard InChI Key: FUBVRQRCBDJFQQ-BVXNIFABSA-N
Associated Targets(Human)
Integrin alpha-V/beta-3 2708 Activities
Integrin alpha-5/beta-1 686 Activities
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Integrin alpha-V/beta-6 509 Activities
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Integrin alpha-V/beta-8 181 Activities
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Integrin alpha-IIb/beta-3 3481 Activities
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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: 719.80 | Molecular Weight (Monoisotopic): 719.3391 | AlogP: -0.15 | #Rotatable Bonds: 11 |
| Polar Surface Area: 269.72 | Molecular Species: ZWITTERION | HBA: 8 | HBD: 10 |
| #RO5 Violations: 2 | HBA (Lipinski): 17 | HBD (Lipinski): 11 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.98 | CX Basic pKa: 12.82 | CX LogP: -2.32 | CX LogD: -2.32 |
| Aromatic Rings: 3 | Heavy Atoms: 52 | QED Weighted: 0.07 | Np Likeness Score: 0.88 |
References
| 1. Kemker I,Schröder DC,Feiner RC,Müller KM,Marion A,Sewald N. (2021) Tuning the Biological Activity of RGD Peptides with Halotryptophans†., 64 (1.0): [PMID:33356253] [10.1021/acs.jmedchem.0c01536] |
Source
Source(1):