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ID: ALA4541513
Max Phase: Preclinical
Molecular Formula: C25H21NO5
Molecular Weight: 415.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)c2ccc3[nH]cc(C(=O)c4ccc(OC)cc4)c3c2OC)cc1
Standard InChI: InChI=1S/C25H21NO5/c1-29-17-8-4-15(5-9-17)23(27)19-12-13-21-22(25(19)31-3)20(14-26-21)24(28)16-6-10-18(30-2)11-7-16/h4-14,26H,1-3H3
Standard InChI Key: RSFXWADPGFIICP-UHFFFAOYSA-N
Associated Targets(Human)
ABCG2 Tchem ATP-binding cassette sub-family G member 2 (4927 Activities)
NCI-H460 (60772 Activities)
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S1 (36 Activities)
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S1-M1-80 (13 Activities)
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HEK293 (82097 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: 415.45 | Molecular Weight (Monoisotopic): 415.1420 | AlogP: 4.66 | #Rotatable Bonds: 7 |
| Polar Surface Area: 77.62 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.34 | CX Basic pKa: | CX LogP: 4.52 | CX LogD: 4.52 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.44 | Np Likeness Score: -0.09 |
References
| 1. Cai CY, Zhai H, Lei ZN, Tan CP, Chen BL, Du ZY, Wang JQ, Zhang YK, Wang YJ, Gupta P, Wang B, Chen ZS.. (2019) Benzoyl indoles with metabolic stability as reversal agents for ABCG2-mediated multidrug resistance., 179 [PMID:31302589] [10.1016/j.ejmech.2019.06.066] |
Source
Source(1):