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ID: ALA4763475
Max Phase: Preclinical
Molecular Formula: C19H17BrF3N3O5S
Molecular Weight: 422.30
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCNC4)cc(Br)c1OC.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C17H16BrN3O3S.C2HF3O2/c1-23-11-6-8(5-10(18)14(11)24-2)15-20-16(22)13-9-3-4-19-7-12(9)25-17(13)21-15;3-2(4,5)1(6)7/h5-6,19H,3-4,7H2,1-2H3,(H,20,21,22);(H,6,7)
Standard InChI Key: JARMNLONTWZJHI-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: 422.30 | Molecular Weight (Monoisotopic): 421.0096 | AlogP: 3.08 | #Rotatable Bonds: 3 |
| Polar Surface Area: 76.24 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.83 | CX Basic pKa: 8.47 | CX LogP: 2.11 | CX LogD: 1.81 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.68 | Np Likeness Score: -1.01 |
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):