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ID: ALA4763026
Max Phase: Preclinical
Molecular Formula: C25H15N3O2S
Molecular Weight: 421.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1NC(=O)/C(=C/c2ccc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)cc2)S1
Standard InChI: InChI=1S/C25H15N3O2S/c29-24-20(31-25(30)28-24)13-14-9-11-15(12-10-14)23-26-21-18-7-3-1-5-16(18)17-6-2-4-8-19(17)22(21)27-23/h1-13H,(H,26,27)(H,28,29,30)/b20-13-
Standard InChI Key: OXJPUPJQCDHTJK-MOSHPQCFSA-N
Associated Targets(Human)
CCRF-CEM 65223 Activities
HL-60(TB) 4309 Activities
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K562 73714 Activities
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MOLT-4 49676 Activities
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RPMI-8226 44974 Activities
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SR 39847 Activities
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EKVX 44102 Activities
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HOP-92 41141 Activities
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NCI-H226 44470 Activities
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NCI-H23 49055 Activities
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NCI-H460 60772 Activities
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NCI-H522 44358 Activities
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COLO 205 50209 Activities
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HCC 2998 41480 Activities
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HCT-116 91556 Activities
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HCT-15 51914 Activities
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HT-29 80576 Activities
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KM12 47707 Activities
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SW-60 20 Activities
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SF-268 49410 Activities
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SF-295 48000 Activities
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SNB-19 46794 Activities
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SNB-75 44215 Activities
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U-251 51189 Activities
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LOX IMVI 44321 Activities
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Malme-3M 44254 Activities
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M14 47487 Activities
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MDA-MB-435 38290 Activities
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SK-MEL-28 48833 Activities
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UACC-62 47335 Activities
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IGROV-1 47897 Activities
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OVCAR-3 48710 Activities
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OVCAR-4 44535 Activities
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OVCAR-8 47708 Activities
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NCI/ADR-RES 33767 Activities
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SK-OV-3 52876 Activities
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786-0 47912 Activities
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A498 42825 Activities
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ACHN 49357 Activities
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RXF 393 41971 Activities
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SN12C 47755 Activities
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UO-31 46270 Activities
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PC-3 62116 Activities
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MCF7 126967 Activities
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MDA-MB-231 73002 Activities
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Hs-578T 29457 Activities
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BT-549 31254 Activities
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MDA-MB-468 9477 Activities
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A549 127892 Activities
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HEK293 82097 Activities
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DNA 187 Activities
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Serum albumin 2651 Activities
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Associated Targets(non-human)
Calf thymus DNA 4845 Activities
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Serum albumin 1163 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 |
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Properties
| Molecular Weight: 421.48 | Molecular Weight (Monoisotopic): 421.0885 | AlogP: 5.86 | #Rotatable Bonds: 2 |
| Polar Surface Area: 74.85 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.22 | CX Basic pKa: 4.65 | CX LogP: 4.96 | CX LogD: 3.99 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.28 | Np Likeness Score: -0.72 |
References
| 1. Singh I,Rani R,Luxami V,Paul K. (2019) Synthesis of 5-(4-(1H-phenanthro[9,10-d]imidazol-2-yl)benzylidene)thiazolidine-2,4-dione as promising DNA and serum albumin-binding agents and evaluation of antitumor activity., 166 [PMID:30721822] [10.1016/j.ejmech.2019.01.053] |
Source
Source(1):