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ID: ALA1369175
Max Phase: Preclinical
Molecular Formula: C23H21N5O4
Molecular Weight: 431.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(N/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C
Standard InChI: InChI=1S/C23H21N5O4/c1-15-19(22(31)28(26(15)2)17-11-7-4-8-12-17)24-13-18-20(29)25-23(32)27(21(18)30)14-16-9-5-3-6-10-16/h3-13,24H,14H2,1-2H3,(H,25,29,32)/b18-13+
Standard InChI Key: DRQRBFOUKVMRKM-QGOAFFKASA-N
Associated Targets(Human)
HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)
POLI Tchem DNA polymerase iota (116820 Activities)
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GMNN Tbio Geminin (128009 Activities)
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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
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Associated Targets(non-human)
mex-5 Zinc finger protein mex-5 (1676 Activities)
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ampC Beta-lactamase AmpC (62480 Activities)
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pos-1 Cytoplasmic zinc-finger protein (1690 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: 431.45 | Molecular Weight (Monoisotopic): 431.1594 | AlogP: 2.06 | #Rotatable Bonds: 5 |
| Polar Surface Area: 105.44 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.05 | CX Basic pKa: | CX LogP: 1.29 | CX LogD: 0.79 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.48 | Np Likeness Score: -1.50 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):