ID: ALA1213271
Max Phase: Preclinical
Molecular Formula: C13H12N4
Molecular Weight: 224.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1c(N)nc2ncc(-c3ccccc3)cc21
Standard InChI: InChI=1S/C13H12N4/c1-17-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(17)14/h2-8H,1H3,(H2,14,15,16)
Standard InChI Key: UQVKZNNCIHJZLS-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: Yes | 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 224.27 | Molecular Weight (Monoisotopic): 224.1062 | AlogP: 2.22 | #Rotatable Bonds: 1 |
| Polar Surface Area: 56.73 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.12 | CX LogP: 2.09 | CX LogD: 2.09 |
| Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.69 | Np Likeness Score: -0.72 |
| 1. Nettles KW, Bruning JB, Gil G, Nowak J, Sharma SK, Hahm JB, Kulp K, Hochberg RB, Zhou H, Katzenellenbogen JA, Katzenellenbogen BS, Kim Y, Joachmiak A, Greene GL.. (2008) NFkappaB selectivity of estrogen receptor ligands revealed by comparative crystallographic analyses., 4 (4): [PMID:18344977] [10.1038/nchembio.76] |
| 2. (2008) Casarett and Doull's Toxicology The Basic Science of Poisons, 7th edition, |
| 3. Dietrich CG, de Waart DR, Ottenhoff R, Schoots IG, Elferink RP.. (2001) Increased bioavailability of the food-derived carcinogen 2-amino-1-methyl-6-phenylimidazo[4,5-b]pyridine in MRP2-deficient rats., 59 (1): [PMID:11306678] [10.1124/mol.59.5.974] |
| 4. van Herwaarden AE, Jonker JW, Wagenaar E, Brinkhuis RF, Schellens JH, Beijnen JH, Schinkel AH.. (2003) The breast cancer resistance protein (Bcrp1/Abcg2) restricts exposure to the dietary carcinogen 2-amino-1-methyl-6-phenylimidazo[4,5-b]pyridine., 63 (1): [PMID:14559835] |
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