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ID: ALA4777410
Max Phase: Preclinical
Molecular Formula: C20H20F3N3O6S
Molecular Weight: 373.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCNC4)cc(OC)c1OC.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C18H19N3O4S.C2HF3O2/c1-23-11-6-9(7-12(24-2)15(11)25-3)16-20-17(22)14-10-4-5-19-8-13(10)26-18(14)21-16;3-2(4,5)1(6)7/h6-7,19H,4-5,8H2,1-3H3,(H,20,21,22);(H,6,7)
Standard InChI Key: PKTRVTLAMKIEOJ-UHFFFAOYSA-N
Associated Targets(Human)
KB-V1 202 Activities
HCT-116 91556 Activities
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518A2 464 Activities
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EA.hy 926 491 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 |
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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: 373.43 | Molecular Weight (Monoisotopic): 373.1096 | AlogP: 2.32 | #Rotatable Bonds: 4 |
| Polar Surface Area: 85.47 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.73 | CX Basic pKa: 8.42 | CX LogP: 1.14 | CX LogD: 0.87 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.73 | Np Likeness Score: -0.95 |
References
| 1. Gold M,Köhler L,Lanzloth C,Andronache I,Anant S,Dandawate P,Biersack B,Schobert R. (2020) Synthesis and bioevaluation of new vascular-targeting and anti-angiogenic thieno[2,3-d]pyrimidin-4(3H)-ones., 189 [PMID:31958738] [10.1016/j.ejmech.2020.112060] |
Source
Source(1):