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ID: ALA4159868
Max Phase: Preclinical
Molecular Formula: C30H27N3O2S
Molecular Weight: 493.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1[nH]c2ccccc2c1C1C(C#N)=C(N)Oc2c1cc(/C=C/C(=O)c1cccs1)cc2C(C)(C)C
Standard InChI: InChI=1S/C30H27N3O2S/c1-17-26(19-8-5-6-9-23(19)33-17)27-20-14-18(11-12-24(34)25-10-7-13-36-25)15-22(30(2,3)4)28(20)35-29(32)21(27)16-31/h5-15,27,33H,32H2,1-4H3/b12-11+
Standard InChI Key: XAAIDHPZKXBLMF-VAWYXSNFSA-N
Associated Targets(Human)
LIG1 Tchem DNA ligase 1 (262 Activities)
LIG4 Tbio LIG4/XRCC4 (1 Activities)
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LIG3 Tbio DNA ligase 3 (3 Activities)
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HepG2 (196354 Activities)
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DLD-1 (17511 Activities)
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HeLa (62764 Activities)
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MDA-MB-231 (73002 Activities)
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HEK293 (82097 Activities)
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Associated Targets(non-human)
DNA (609 Activities)
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30 DNA ligase (10 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 493.63 | Molecular Weight (Monoisotopic): 493.1824 | AlogP: 6.95 | #Rotatable Bonds: 4 |
| Polar Surface Area: 91.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.52 | CX LogP: 6.71 | CX LogD: 6.71 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.24 | Np Likeness Score: -0.88 |
References
| 1. Gupta S, Maurya P, Upadhyay A, Kushwaha P, Krishna S, Siddiqi MI, Sashidhara KV, Banerjee D.. (2018) Synthesis and bio-evaluation of indole-chalcone based benzopyrans as promising antiligase and antiproliferative agents., 143 [PMID:29146133] [10.1016/j.ejmech.2017.11.015] |
Source
Source(1):