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ID: ALA2059300
Max Phase: Preclinical
Molecular Formula: C28H33Cl2NO5
Molecular Weight: 534.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Standard InChI: InChI=1S/C28H33Cl2NO5/c1-6-22(25(34)36-27(2,3)4)31-24(17-10-12-19(29)13-11-17)21(18-8-7-9-20(30)14-18)15-28(5,26(31)35)16-23(32)33/h7-14,21-22,24H,6,15-16H2,1-5H3,(H,32,33)/t21-,22+,24-,28-/m1/s1
Standard InChI Key: BTIJKFCQUAULPU-YEPCPMPXSA-N
Associated Targets(Human)
TP53 Tchem Tumour suppressor p53/oncoprotein Mdm2 (2075 Activities)
TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
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SJSA-1 (970 Activities)
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HCT-116 (91556 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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NR1I2 Tchem Pregnane X receptor (6667 Activities)
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MDM2 Tchem p53-binding protein Mdm-2 (4545 Activities)
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Associated Targets(non-human)
Mus musculus (284745 Activities)
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Rattus norvegicus (775804 Activities)
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 534.48 | Molecular Weight (Monoisotopic): 533.1736 | AlogP: 6.65 | #Rotatable Bonds: 7 |
| Polar Surface Area: 83.91 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.20 | CX Basic pKa: | CX LogP: 6.57 | CX LogD: 3.54 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.40 | Np Likeness Score: -0.21 |
References
| 1. Bernard D, Zhao Y, Wang S.. (2012) AM-8553: a novel MDM2 inhibitor with a promising outlook for potential clinical development., 55 (11): [PMID:22624960] [10.1021/jm3007068] |
| 2. Rew Y, Sun D, Gonzalez-Lopez De Turiso F, Bartberger MD, Beck HP, Canon J, Chen A, Chow D, Deignan J, Fox BM, Gustin D, Huang X, Jiang M, Jiao X, Jin L, Kayser F, Kopecky DJ, Li Y, Lo MC, Long AM, Michelsen K, Oliner JD, Osgood T, Ragains M, Saiki AY, Schneider S, Toteva M, Yakowec P, Yan X, Ye Q, Yu D, Zhao X, Zhou J, Medina JC, Olson SH.. (2012) Structure-based design of novel inhibitors of the MDM2-p53 interaction., 55 (11): [PMID:22524527] [10.1021/jm300354j] |
Source
Source(1):