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ID: ALA4090981
Max Phase: Preclinical
Molecular Formula: C25H35N3O2
Molecular Weight: 409.57
Molecule Type: Small molecule
Associated Items:
ID: ALA4090981
Max Phase: Preclinical
Molecular Formula: C25H35N3O2
Molecular Weight: 409.57
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N/NC(=O)c3ccncc3)CC[C@@H]12
Standard InChI: InChI=1S/C25H35N3O2/c1-24-11-7-18(29)15-17(24)3-4-19-20-5-6-22(25(20,2)12-8-21(19)24)27-28-23(30)16-9-13-26-14-10-16/h9-10,13-14,17-21,29H,3-8,11-12,15H2,1-2H3,(H,28,30)/b27-22+/t17-,18+,19-,20-,21-,24-,25-/m0/s1
Standard InChI Key: AUKSBJWTRCVBGS-BLPMWVLKSA-N
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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 |
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: 409.57 | Molecular Weight (Monoisotopic): 409.2729 | AlogP: 4.57 | #Rotatable Bonds: 2 |
Polar Surface Area: 74.58 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 9.88 | CX Basic pKa: 3.04 | CX LogP: 3.83 | CX LogD: 3.83 |
Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.70 | Np Likeness Score: 0.95 |
1. Hu YQ, Zhang S, Zhao F, Gao C, Feng LS, Lv ZS, Xu Z, Wu X.. (2017) Isoniazid derivatives and their anti-tubercular activity., 133 [PMID:28390957] [10.1016/j.ejmech.2017.04.002] |
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