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ID: ALA4859835
Max Phase: Preclinical
Molecular Formula: C28H27ClN6
Molecular Weight: 483.02
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)CCC/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1cccnc1
Standard InChI: InChI=1S/C28H27ClN6/c1-34(2)16-6-15-31-24-18-28-26(17-25(24)32-21-7-5-14-30-19-21)33-23-8-3-4-9-27(23)35(28)22-12-10-20(29)11-13-22/h3-5,7-14,17-19,32H,6,15-16H2,1-2H3/b31-24+
Standard InChI Key: COMPQROOZQLDHI-QFMPWRQOSA-N
Associated Targets(Human)
BT-20 (503 Activities)
HCC38 (164 Activities)
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MDA-MB-231 (73002 Activities)
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MDA-MB-468 (9477 Activities)
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HCC1395 (122 Activities)
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HCC1806 (544 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: 483.02 | Molecular Weight (Monoisotopic): 482.1986 | AlogP: 5.77 | #Rotatable Bonds: 7 |
| Polar Surface Area: 58.34 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.28 | CX LogP: 4.79 | CX LogD: 2.89 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.24 | Np Likeness Score: -1.27 |
References
| 1. Koval A, Bassanini I, Xu J, Tonelli M, Boido V, Sparatore F, Amant F, Annibali D, Leucci E, Sparatore A, Katanaev VL.. (2021) Optimization of the clofazimine structure leads to a highly water-soluble C3-aminopyridinyl riminophenazine endowed with improved anti-Wnt and anti-cancer activity in vitro and in vivo., 222 [PMID:34116325] [10.1016/j.ejmech.2021.113562] |
Source
Source(1):