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ID: ALA4777582
Max Phase: Preclinical
Molecular Formula: C17H14BrCl2N3O2S
Molecular Weight: 394.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Br.N=C(N)SCc1ccc(CN2C(=O)C(=O)c3cc(Cl)cc(Cl)c32)cc1
Standard InChI: InChI=1S/C17H13Cl2N3O2S.BrH/c18-11-5-12-14(13(19)6-11)22(16(24)15(12)23)7-9-1-3-10(4-2-9)8-25-17(20)21;/h1-6H,7-8H2,(H3,20,21);1H
Standard InChI Key: SMIDTBQDRSQNBM-UHFFFAOYSA-N
Associated Targets(Human)
ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
ALDH2 Tclin Aldehyde dehydrogenase (509 Activities)
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ALDH3A1 Tchem Aldehyde dehydrogenase dimeric NADP-preferring (307 Activities)
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UACC-903 (393 Activities)
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HCT-116 (91556 Activities)
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HT-29 (80576 Activities)
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NCI-H929 (451 Activities)
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U-266 (527 Activities)
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RPMI-8226 (44974 Activities)
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MM1.S (1111 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: 394.28 | Molecular Weight (Monoisotopic): 393.0106 | AlogP: 3.85 | #Rotatable Bonds: 4 |
| Polar Surface Area: 87.25 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.54 | CX LogP: 3.81 | CX LogD: 1.47 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.47 | Np Likeness Score: -1.05 |
References
| 1. Dinavahi,SS.; Gowda,R.; Bazewicz,CG.; Battu,MB.; Lin,JM.; Chitren,RJ.; Pandey,MK.; Amin,S.; Robertson,GP.; Gowda,K.. (2020) Design, synthesis characterization and biological evaluation of novel multi-isoform ALDH inhibitors as potential anticancer agents., 187 [PMID:31887569] [10.1016/j.ejmech.2019.111962] |
Source
Source(1):