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ID: ALA2299272
Max Phase: Preclinical
Molecular Formula: C26H16N4O2S
Molecular Weight: 448.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1c(-c2nnc(-c3ccccc3)o2)sc2nnc(-c3ccccc3)c(-c3ccccc3)c12
Standard InChI: InChI=1S/C26H16N4O2S/c31-22-20-19(16-10-4-1-5-11-16)21(17-12-6-2-7-13-17)27-30-26(20)33-23(22)25-29-28-24(32-25)18-14-8-3-9-15-18/h1-15,31H
Standard InChI Key: AAAQGLGZNDUBJF-UHFFFAOYSA-N
Associated Targets(Human)
NCI-H322M 45589 Activities
MCF7 126967 Activities
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Malme-3M 44254 Activities
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786-0 47912 Activities
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OVCAR-5 45555 Activities
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SK-MEL-2 46422 Activities
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DU-145 51482 Activities
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HT-29 80576 Activities
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COLO 205 50209 Activities
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UACC-257 46019 Activities
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NCI-H522 44358 Activities
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Hs-578T 29457 Activities
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EKVX 44102 Activities
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TK-10 45540 Activities
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NCI-H23 49055 Activities
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MDA-MB-231 73002 Activities
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RXF 393 41971 Activities
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SF-268 49410 Activities
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SK-MEL-28 48833 Activities
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NCI-H226 44470 Activities
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SNB-75 44215 Activities
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HL-60(TB) 4309 Activities
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SK-OV-3 52876 Activities
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HOP-92 41141 Activities
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T47D 39041 Activities
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MDA-MB-435 38290 Activities
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BT-549 31254 Activities
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HOP-62 47048 Activities
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OVCAR-3 48710 Activities
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KM12 47707 Activities
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SK-MEL-5 47095 Activities
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HCC 2998 41480 Activities
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M14 47487 Activities
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SF-539 44845 Activities
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ACHN 49357 Activities
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OVCAR-8 47708 Activities
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LOX IMVI 44321 Activities
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RPMI-8226 44974 Activities
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MDA-MB-468 9477 Activities
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SW-620 52400 Activities
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SN12C 47755 Activities
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SNB-19 46794 Activities
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UACC-62 47335 Activities
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MOLT-4 49676 Activities
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CCRF-CEM 65223 Activities
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HCT-116 91556 Activities
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SR 39847 Activities
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SF-295 48000 Activities
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NCI-H460 60772 Activities
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HCT-15 51914 Activities
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CAKI-1 44928 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: 448.51 | Molecular Weight (Monoisotopic): 448.0994 | AlogP: 6.45 | #Rotatable Bonds: 4 |
| Polar Surface Area: 84.93 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.98 | CX Basic pKa: 0.06 | CX LogP: 5.42 | CX LogD: 3.87 |
| Aromatic Rings: 6 | Heavy Atoms: 33 | QED Weighted: 0.33 | Np Likeness Score: -0.71 |
References
| 1. El-Ansary AK, Kamal AM, Al-Ghorafi MA. (2013) Design and synthesis of some thieno[2,3-c]pyridazine derivatives of expected anticancer activity, 22 (6): [10.1007/s00044-012-0258-9] |
Source
Source(1):