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ID: ALA1411766
Max Phase: Preclinical
Molecular Formula: C17H23N5O6
Molecular Weight: 393.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCN(C(=O)c1ccc([N+](=O)[O-])o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C17H23N5O6/c1-4-5-8-20(16(24)11-6-7-12(28-11)22(26)27)13-14(18)21(9-10(2)3)17(25)19-15(13)23/h6-7,10H,4-5,8-9,18H2,1-3H3,(H,19,23,25)
Standard InChI Key: PWCIKWXAJQGMDU-UHFFFAOYSA-N
Associated Targets(Human)
EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
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SMPD1 Tchem Sphingomyelin phosphodiesterase (13561 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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Associated Targets(non-human)
rev Protein Rev (94 Activities)
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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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gld-1 Female germline-specific tumor suppressor gld-1 (77 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 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: 393.40 | Molecular Weight (Monoisotopic): 393.1648 | AlogP: 1.72 | #Rotatable Bonds: 8 |
| Polar Surface Area: 157.47 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.20 | CX Basic pKa: | CX LogP: 1.54 | CX LogD: 1.53 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.51 | Np Likeness Score: -2.00 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):