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ID: ALA2064660
Max Phase: Preclinical
Molecular Formula: C34H29ClN6O3
Molecular Weight: 605.10
Molecule Type: Small molecule
Associated Items:
ID: ALA2064660
Max Phase: Preclinical
Molecular Formula: C34H29ClN6O3
Molecular Weight: 605.10
Molecule Type: Small molecule
Associated Items:
Synonyms (1): MRS-5679
Synonyms from Alternative Forms(1):
Canonical SMILES: CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4ccc(-c5ccccc5)cc4)nc31)[C@H](O)[C@@H]2O
Standard InChI: InChI=1S/C34H29ClN6O3/c1-36-33(44)34-17-25(34)28(29(42)30(34)43)41-19-38-27-31(37-18-21-6-5-9-24(35)16-21)39-26(40-32(27)41)15-12-20-10-13-23(14-11-20)22-7-3-2-4-8-22/h2-11,13-14,16,19,25,28-30,42-43H,17-18H2,1H3,(H,36,44)(H,37,39,40)/t25-,28-,29+,30+,34+/m1/s1
Standard InChI Key: XMUDTSDEEPCGFL-HDFRBTCWSA-N
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | 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: 605.10 | Molecular Weight (Monoisotopic): 604.1990 | AlogP: 4.19 | #Rotatable Bonds: 6 |
Polar Surface Area: 125.19 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
#RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 13.12 | CX Basic pKa: 3.38 | CX LogP: 4.91 | CX LogD: 4.91 |
Aromatic Rings: 5 | Heavy Atoms: 44 | QED Weighted: 0.21 | Np Likeness Score: -0.38 |
1. Tosh DK, Deflorian F, Phan K, Gao ZG, Wan TC, Gizewski E, Auchampach JA, Jacobson KA.. (2012) Structure-guided design of A(3) adenosine receptor-selective nucleosides: combination of 2-arylethynyl and bicyclo[3.1.0]hexane substitutions., 55 (10): [PMID:22559880] [10.1021/jm300396n] |
2. Tan L, Yan W, McCorvy JD, Cheng J.. (2018) Biased Ligands of G Protein-Coupled Receptors (GPCRs): Structure-Functional Selectivity Relationships (SFSRs) and Therapeutic Potential., 61 (22): [PMID:29939744] [10.1021/acs.jmedchem.8b00435] |
Source(1):