Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5271333
Max Phase: Preclinical
Molecular Formula: C34H53N9O12
Molecular Weight: 779.85
Associated Items:
ID: ALA5271333
Max Phase: Preclinical
Molecular Formula: C34H53N9O12
Molecular Weight: 779.85
Associated Items:
Canonical SMILES: C[C@@H](O)[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)CCCCNC(=O)CC[C@H](NC(=O)[C@@H](N)CO)C(=O)N1C
Standard InChI: InChI=1S/C34H53N9O12/c1-18(47)27-33(54)42-25(17-46)31(52)38-21(30(51)41-24(16-45)32(53)40-23(28(36)49)14-19-8-4-3-5-9-19)10-6-7-13-37-26(48)12-11-22(34(55)43(27)2)39-29(50)20(35)15-44/h3-5,8-9,18,20-25,27,44-47H,6-7,10-17,35H2,1-2H3,(H2,36,49)(H,37,48)(H,38,52)(H,39,50)(H,40,53)(H,41,51)(H,42,54)/t18-,20+,21+,22+,23+,24+,25+,27+/m1/s1
Standard InChI Key: RRMXLZSKXHXGTC-HWGVGNKJSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 779.85 | Molecular Weight (Monoisotopic): 779.3814 | AlogP: -6.27 | #Rotatable Bonds: 13 |
Polar Surface Area: 344.94 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 12 |
#RO5 Violations: 3 | HBA (Lipinski): 21 | HBD (Lipinski): 14 | #RO5 Violations (Lipinski): 3 |
CX Acidic pKa: 10.49 | CX Basic pKa: 7.55 | CX LogP: -6.94 | CX LogD: -7.32 |
Aromatic Rings: 1 | Heavy Atoms: 55 | QED Weighted: 0.09 | Np Likeness Score: 0.61 |
1. Wu C, Cao X, Zhang X.. (2021) VISTA inhibitors in cancer immunotherapy: a short perspective on recent progresses., 12 (10.0): [PMID:34778768] [10.1039/D1MD00185J] |
Source(1):