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ID: ALA3105314
Max Phase: Preclinical
Molecular Formula: C36H42N6O2
Molecular Weight: 590.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1c2c(C)nn(-c3ccc(OC)cc3)c2N(C)C23CC1C1(C)c4c(C)nn(-c5ccc(OC)cc5)c4N(C)C(C)(CC12)C3
Standard InChI: InChI=1S/C36H42N6O2/c1-21-28-18-36(40(7)32-30(21)22(2)37-41(32)24-10-14-26(43-8)15-11-24)20-34(4)19-29(36)35(28,5)31-23(3)38-42(33(31)39(34)6)25-12-16-27(44-9)17-13-25/h10-17,28-29H,1,18-20H2,2-9H3
Standard InChI Key: CGZUXUNNEAXGJO-UHFFFAOYSA-N
Associated Targets(Human)
Retinoblastoma-associated protein 82 Activities
HCT-116 91556 Activities
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MDA-MB-231 73002 Activities
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MDA-MB-468 9477 Activities
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T47D 39041 Activities
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BT-549 31254 Activities
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MCF7 126967 Activities
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DU-145 51482 Activities
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PC-3 62116 Activities
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TK-10 45540 Activities
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SN12C 47755 Activities
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CAKI-1 44928 Activities
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ACHN 49357 Activities
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A498 42825 Activities
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786-0 47912 Activities
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SK-OV-3 52876 Activities
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OVCAR-8 47708 Activities
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OVCAR-3 48710 Activities
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IGROV-1 47897 Activities
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UACC-62 47335 Activities
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SK-MEL-5 47095 Activities
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SK-MEL-28 48833 Activities
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SK-MEL-2 46422 Activities
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MDA-MB-435 38290 Activities
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M14 47487 Activities
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Malme-3M 44254 Activities
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LOX IMVI 44321 Activities
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U-251 51189 Activities
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SNB-19 46794 Activities
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SF-268 49410 Activities
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SW-620 52400 Activities
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KM12 47707 Activities
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HT-29 80576 Activities
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HCT-15 51914 Activities
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COLO 205 50209 Activities
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NCI-H522 44358 Activities
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NCI-H460 60772 Activities
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NCI-H322M 45589 Activities
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NCI-H23 49055 Activities
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NCI-H226 44470 Activities
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HOP-62 47048 Activities
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A549 127892 Activities
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SR 39847 Activities
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RPMI-8226 44974 Activities
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MOLT-4 49676 Activities
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K562 73714 Activities
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HL-60(TB) 4309 Activities
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CCRF-CEM 65223 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: 590.77 | Molecular Weight (Monoisotopic): 590.3369 | AlogP: 6.49 | #Rotatable Bonds: 4 |
| Polar Surface Area: 60.58 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 3.90 | CX LogP: 5.58 | CX LogD: 5.58 |
| Aromatic Rings: 4 | Heavy Atoms: 44 | QED Weighted: 0.27 | Np Likeness Score: -0.02 |
References
| 1. Maggio B, Raffa D, Raimondi MV, Cusimano MG, Plescia F, Cascioferro S, Cancemi G, Lauricella M, Carlisi D, Daidone G.. (2014) Synthesis and antiproliferative activity of new derivatives containing the polycyclic system 5,7:7,13-dimethanopyrazolo[3,4-b]pyrazolo[3',4':2,3]azepino[4,5-f]azocine., 72 [PMID:24333609] [10.1016/j.ejmech.2013.11.016] |
| 2. Maggio B, Raimondi MV, Raffa D, Plescia F, Scherrmann MC, Prosa N, Lauricella M, D'Anneo A, Daidone G.. (2016) Synthesis and antiproliferative activity of a natural like glycoconjugate polycyclic compound., 122 [PMID:27372287] [10.1016/j.ejmech.2016.06.027] |
Source
Source(1):