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ID: ALA4785030
Max Phase: Preclinical
Molecular Formula: C21H29N3O5S2
Molecular Weight: 467.61
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccccc1CN(CCS(=O)(=O)N1CCNCC1)S(=O)(=O)c1ccc(C)cc1
Standard InChI: InChI=1S/C21H29N3O5S2/c1-18-7-9-20(10-8-18)31(27,28)24(17-19-5-3-4-6-21(19)29-2)15-16-30(25,26)23-13-11-22-12-14-23/h3-10,22H,11-17H2,1-2H3
Standard InChI Key: SOMYPAYTDIYJAO-UHFFFAOYSA-N
Associated Targets(Human)
LoVo 4724 Activities
HCT-116 91556 Activities
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MDA-MB-231 73002 Activities
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Associated Targets(non-human)
Farnesyl pyrophosphate synthase 29 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: 467.61 | Molecular Weight (Monoisotopic): 467.1549 | AlogP: 1.43 | #Rotatable Bonds: 9 |
| Polar Surface Area: 96.02 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.16 | CX LogP: 1.46 | CX LogD: 1.26 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.60 | Np Likeness Score: -1.56 |
References
| 1. Liu Q,Miao Y,Wang X,Lv G,Peng Y,Li K,Li M,Qiu L,Lin J. (2020) Structure-based virtual screening and biological evaluation of novel non-bisphosphonate farnesyl pyrophosphate synthase inhibitors., 186 [PMID:31785819] [10.1016/j.ejmech.2019.111905] |
Source
Source(1):