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ID: ALA2299276
Max Phase: Preclinical
Molecular Formula: C30H21FN4O4S
Molecular Weight: 552.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Oc1c(C2=NN(C(C)=O)C(c3ccc(F)cc3)O2)sc2nnc(-c3ccccc3)c(-c3ccccc3)c12
Standard InChI: InChI=1S/C30H21FN4O4S/c1-17(36)35-30(21-13-15-22(31)16-14-21)39-28(34-35)27-26(38-18(2)37)24-23(19-9-5-3-6-10-19)25(32-33-29(24)40-27)20-11-7-4-8-12-20/h3-16,30H,1-2H3
Standard InChI Key: OKKKMMCUORQEJV-UHFFFAOYSA-N
Associated Targets(Human)
NCI-H322M 45589 Activities
MCF7 126967 Activities
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UO-31 46270 Activities
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MDA-MB-231 73002 Activities
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HL-60(TB) 4309 Activities
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SR 39847 Activities
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SNB-75 44215 Activities
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ACHN 49357 Activities
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RPMI-8226 44974 Activities
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BT-549 31254 Activities
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HCT-15 51914 Activities
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UACC-62 47335 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: 552.59 | Molecular Weight (Monoisotopic): 552.1268 | AlogP: 6.33 | #Rotatable Bonds: 5 |
| Polar Surface Area: 93.98 | 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: 0.64 | CX LogP: 5.88 | CX LogD: 5.88 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.24 | Np Likeness Score: -0.79 |
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):