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ID: ALA2375395
Max Phase: Preclinical
Molecular Formula: C21H24N4OS
Molecular Weight: 380.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(-c2nc(N3CCOCC3)c3c4c(sc3n2)CCCCCC4)nc1
Standard InChI: InChI=1S/C21H24N4OS/c1-2-4-9-17-15(7-3-1)18-20(25-11-13-26-14-12-25)23-19(24-21(18)27-17)16-8-5-6-10-22-16/h5-6,8,10H,1-4,7,9,11-14H2
Standard InChI Key: BEHDFYFGWLKGJK-UHFFFAOYSA-N
Associated Targets(Human)
HOP-92 41141 Activities
UO-31 46270 Activities
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RPMI-8226 44974 Activities
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CAKI-1 44928 Activities
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PC-3 62116 Activities
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MCF7 126967 Activities
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IGROV-1 47897 Activities
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Malme-3M 44254 Activities
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Hs-578T 29457 Activities
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CCRF-CEM 65223 Activities
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MOLT-4 49676 Activities
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MDA-MB-468 9477 Activities
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KM12 47707 Activities
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BT-549 31254 Activities
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U-251 51189 Activities
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T47D 39041 Activities
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ACHN 49357 Activities
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HL-60(TB) 4309 Activities
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MDA-MB-435 38290 Activities
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NCI-H226 44470 Activities
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LOX IMVI 44321 Activities
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MDA-MB-231 73002 Activities
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SF-268 49410 Activities
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SW-620 52400 Activities
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TK-10 45540 Activities
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SK-OV-3 52876 Activities
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COLO 205 50209 Activities
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HOP-62 47048 Activities
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UACC-257 46019 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
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Properties
| Molecular Weight: 380.52 | Molecular Weight (Monoisotopic): 380.1671 | AlogP: 4.25 | #Rotatable Bonds: 2 |
| Polar Surface Area: 51.14 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.58 | CX LogP: 5.68 | CX LogD: 5.68 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.67 | Np Likeness Score: -2.27 |
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):