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ID: ALA2375389
Max Phase: Preclinical
Molecular Formula: C27H29N5S
Molecular Weight: 455.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(N2CCN(c3nc(-c4ccncc4)nc4sc5c(c34)CCCCCC5)CC2)cc1
Standard InChI: InChI=1S/C27H29N5S/c1-2-7-11-23-22(10-6-1)24-26(29-25(30-27(24)33-23)20-12-14-28-15-13-20)32-18-16-31(17-19-32)21-8-4-3-5-9-21/h3-5,8-9,12-15H,1-2,6-7,10-11,16-19H2
Standard InChI Key: SJAGLAYWUKJDPU-UHFFFAOYSA-N
Associated Targets(Human)
HOP-92 41141 Activities
UO-31 46270 Activities
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HT-29 80576 Activities
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CAKI-1 44928 Activities
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OVCAR-8 47708 Activities
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ACHN 49357 Activities
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K562 73714 Activities
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SNB-75 44215 Activities
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SK-MEL-28 48833 Activities
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BT-549 31254 Activities
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SN12C 47755 Activities
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SW-620 52400 Activities
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M14 47487 Activities
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Malme-3M 44254 Activities
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NCI-H460 60772 Activities
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DU-145 51482 Activities
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HCT-116 91556 Activities
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NCI-H322M 45589 Activities
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COLO 205 50209 Activities
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SF-268 49410 Activities
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A549 127892 Activities
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LOX IMVI 44321 Activities
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U-251 51189 Activities
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OVCAR-4 44535 Activities
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IGROV-1 47897 Activities
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RXF 393 41971 Activities
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SF-539 44845 Activities
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NCI-H23 49055 Activities
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OVCAR-5 45555 Activities
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786-0 47912 Activities
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SK-OV-3 52876 Activities
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MDA-MB-231 73002 Activities
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MCF7 126967 Activities
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MDA-MB-435 38290 Activities
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HL-60(TB) 4309 Activities
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RPMI-8226 44974 Activities
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MDA-MB-468 9477 Activities
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A498 42825 Activities
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MOLT-4 49676 Activities
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KM12 47707 Activities
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UACC-62 47335 Activities
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PC-3 62116 Activities
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SR 39847 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: 455.63 | Molecular Weight (Monoisotopic): 455.2144 | AlogP: 5.74 | #Rotatable Bonds: 3 |
| Polar Surface Area: 45.15 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.00 | CX LogP: 7.41 | CX LogD: 7.41 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.39 | Np Likeness Score: -1.89 |
References
| 1. Kassab AE, Gedawy EM.. (2013) Synthesis and anticancer activity of novel 2-pyridyl hexahyrocyclooctathieno[2,3-d]pyrimidine derivatives., 63 [PMID:23501108] [10.1016/j.ejmech.2013.02.011] |
Source
Source(1):