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ID: ALA456400
Max Phase: Preclinical
Molecular Formula: C29H37N5O4
Molecular Weight: 519.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN[C@@H](C)C(=O)N[C@H]1CN(C(C)=O)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
Standard InChI: InChI=1S/C29H37N5O4/c1-19(30-3)27(36)31-24-18-33(20(2)35)17-16-23-14-15-25(34(23)29(24)38)28(37)32-26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,19,23-26,30H,14-18H2,1-3H3,(H,31,36)(H,32,37)/t19-,23+,24-,25-/m0/s1
Standard InChI Key: IYOZNYWYRADTNN-CTZQYXLCSA-N
Associated Targets(Human)
BIRC2 Tchem Baculoviral IAP repeat-containing protein 2 (984 Activities)
BIRC8 Tchem Baculoviral IAP repeat-containing protein 8 (6 Activities)
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MDA-MB-231 (73002 Activities)
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XIAP Tchem Inhibitor of apoptosis protein 3 (3673 Activities)
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BIRC3 Tchem Baculoviral IAP repeat-containing protein 3 (320 Activities)
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SK-OV-3 (52876 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: 519.65 | Molecular Weight (Monoisotopic): 519.2846 | AlogP: 1.60 | #Rotatable Bonds: 7 |
| Polar Surface Area: 110.85 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.12 | CX Basic pKa: 8.60 | CX LogP: 0.82 | CX LogD: -0.41 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.51 | Np Likeness Score: -0.70 |
References
| 1. Peng Y, Sun H, Nikolovska-Coleska Z, Qiu S, Yang CY, Lu J, Cai Q, Yi H, Kang S, Yang D, Wang S.. (2008) Potent, orally bioavailable diazabicyclic small-molecule mimetics of second mitochondria-derived activator of caspases., 51 (24): [PMID:19049347] [10.1021/jm801254r] |
| 2. Peng Y, Sun H, Lu J, Liu L, Cai Q, Shen R, Yang CY, Yi H, Wang S.. (2012) Bivalent Smac mimetics with a diazabicyclic core as highly potent antagonists of XIAP and cIAP1/2 and novel anticancer agents., 55 (1): [PMID:22148838] [10.1021/jm201072x] |
Source
Source(1):