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ID: ALA2419608
Max Phase: Preclinical
Molecular Formula: C24H30N6O2
Molecular Weight: 434.54
Molecule Type: Small molecule
Associated Items:
ID: ALA2419608
Max Phase: Preclinical
Molecular Formula: C24H30N6O2
Molecular Weight: 434.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1[nH]nc2c(C)cc(C(=O)N3CCC4(CC3)Cc3cnn(C(C)(C)C)c3C(=O)N4)cc12
Standard InChI: InChI=1S/C24H30N6O2/c1-14-10-16(11-18-15(2)27-28-19(14)18)22(32)29-8-6-24(7-9-29)12-17-13-25-30(23(3,4)5)20(17)21(31)26-24/h10-11,13H,6-9,12H2,1-5H3,(H,26,31)(H,27,28)
Standard InChI Key: NMQRSNGVNQRDDW-UHFFFAOYSA-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: 434.54 | Molecular Weight (Monoisotopic): 434.2430 | AlogP: 3.09 | #Rotatable Bonds: 1 |
Polar Surface Area: 95.91 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 13.80 | CX Basic pKa: 2.16 | CX LogP: 1.91 | CX LogD: 1.91 |
Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.62 | Np Likeness Score: -1.10 |
1. Griffith DA, Dow RL, Huard K, Edmonds DJ, Bagley SW, Polivkova J, Zeng D, Garcia-Irizarry CN, Southers JA, Esler W, Amor P, Loomis K, McPherson K, Bahnck KB, Préville C, Banks T, Moore DE, Mathiowetz AM, Menhaji-Klotz E, Smith AC, Doran SD, Beebe DA, Dunn MF.. (2013) Spirolactam-based acetyl-CoA carboxylase inhibitors: toward improved metabolic stability of a chromanone lead structure., 56 (17): [PMID:23981033] [10.1021/jm401033t] |
2. (2015) N1/N2-lactam acetyl-CoA carboxylase inhibitors, |
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