| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA167623
Max Phase: Preclinical
Molecular Formula: C17H15N5O2
Molecular Weight: 321.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)c1ccc(NC(=O)c2cc3cc(C(=N)N)ccc3o2)cc1
Standard InChI: InChI=1S/C17H15N5O2/c18-15(19)9-1-4-12(5-2-9)22-17(23)14-8-11-7-10(16(20)21)3-6-13(11)24-14/h1-8H,(H3,18,19)(H3,20,21)(H,22,23)
Standard InChI Key: FZCXJPKKCJYROY-UHFFFAOYSA-N
Associated Targets(Human)
PRMT1 Tchem Protein-arginine N-methyltransferase 1 (867 Activities)
Associated Targets(non-human)
gag-pol Moloney murine leukaemia virus Pol protein (89 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 321.34 | Molecular Weight (Monoisotopic): 321.1226 | AlogP: 2.25 | #Rotatable Bonds: 4 |
| Polar Surface Area: 141.98 | Molecular Species: BASE | HBA: 4 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 11.63 | CX LogP: 0.99 | CX LogD: -3.81 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.37 | Np Likeness Score: -0.84 |
References
| 1. Clercq ED, Dann O.. (1980) Diaryl amidine derivatives as oncornaviral DNA polymerase inhibitors., 23 (7): [PMID:6157024] [10.1021/jm00181a016] |
| 2. Qian, Kun, Yan, Chunli, Su, Hairui, Dang, Tran, Zhou, Bo, Wang, Zhenyu, Zhao, Xinyang, Ivanov, Ivaylo, Ho, Meng-Chiao, Zheng, Y. George. (2021) Pharmacophore-based screening of diamidine small molecule inhibitors for protein arginine methyltransferases, 12 (1): [PMID:34046601] [10.1039/d0md00259c] |
Source
Source(1):