Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4532585
Max Phase: Preclinical
Molecular Formula: C24H24F4N6O2
Molecular Weight: 504.49
Molecule Type: Unknown
Associated Items:
ID: ALA4532585
Max Phase: Preclinical
Molecular Formula: C24H24F4N6O2
Molecular Weight: 504.49
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC1Cc2c([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@H](C)F)n3)ncn2-c2ccc(C(F)(F)F)cc21
Standard InChI: InChI=1S/C24H24F4N6O2/c1-12-8-18-21(30-11-33(18)17-5-4-15(9-16(12)17)24(26,27)28)14(3)31-22-29-7-6-20(32-22)34-19(13(2)25)10-36-23(34)35/h4-7,9,11-14,19H,8,10H2,1-3H3,(H,29,31,32)/t12?,13-,14-,19+/m0/s1
Standard InChI Key: ZDQUQXHQCDYOOS-ZBJYODSESA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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: 504.49 | Molecular Weight (Monoisotopic): 504.1897 | AlogP: 5.20 | #Rotatable Bonds: 5 |
Polar Surface Area: 85.17 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
#RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 13.38 | CX Basic pKa: 5.74 | CX LogP: 4.65 | CX LogD: 4.64 |
Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.48 | Np Likeness Score: -0.77 |
1. Cao H, Zhu G, Sun L, Chen G, Ma X, Luo X, Zhu J.. (2019) Discovery of new small molecule inhibitors targeting isocitrate dehydrogenase 1 (IDH1) with blood-brain barrier penetration., 183 [PMID:31561044] [10.1016/j.ejmech.2019.111694] |
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