| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4552544
Max Phase: Preclinical
Molecular Formula: C42H51N7O6
Molecular Weight: 749.91
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CCc1cccc(/C=N/NC(=O)[C@@H](NC(=O)[C@@H]2CC[C@@H]3CC[C@H](CCNC(=O)c4ccccc4)[C@H](NC(=O)[C@H](CC)NC)C(=O)N32)c2ccccc2)c1O
Standard InChI: InChI=1S/C42H51N7O6/c1-4-13-29-18-12-19-31(37(29)50)26-45-48-41(54)35(27-14-8-6-9-15-27)46-40(53)34-23-22-32-21-20-28(24-25-44-38(51)30-16-10-7-11-17-30)36(42(55)49(32)34)47-39(52)33(5-2)43-3/h4,6-12,14-19,26,28,32-36,43,50H,1,5,13,20-25H2,2-3H3,(H,44,51)(H,46,53)(H,47,52)(H,48,54)/b45-26+/t28-,32+,33+,34+,35+,36+/m1/s1
Standard InChI Key: NFZCUKCYVLOVIA-SZCHVDSXSA-N
Associated Targets(Human)
Inhibitor of apoptosis protein 3 3673 Activities
MDA-MB-453 1139 Activities
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MDA-MB-231 73002 Activities
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BT-549 31254 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: 749.91 | Molecular Weight (Monoisotopic): 749.3901 | AlogP: 3.50 | #Rotatable Bonds: 16 |
| Polar Surface Area: 181.33 | Molecular Species: BASE | HBA: 8 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 8.56 | CX Basic pKa: 8.97 | CX LogP: 3.32 | CX LogD: 2.68 |
| Aromatic Rings: 3 | Heavy Atoms: 55 | QED Weighted: 0.07 | Np Likeness Score: -0.38 |
References
| 1. Manzoni L, Gornati D, Manzotti M, Cairati S, Bossi A, Arosio D, Lecis D, Seneci P.. (2016) Dual action Smac mimetics-zinc chelators as pro-apoptotic antitumoral agents., 26 (19): [PMID:27578248] [10.1016/j.bmcl.2016.08.065] |
Source
Source(1):