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ABT-546
ID: ALA111612
Max Phase: Preclinical
Molecular Formula: C30H48N2O6
Molecular Weight: 532.72
Molecule Type: Small molecule
Associated Items:
ID: ALA111612
Max Phase: Preclinical
Molecular Formula: C30H48N2O6
Molecular Weight: 532.72
Molecule Type: Small molecule
Associated Items:
Synonyms (1): A-216546
Synonyms from Alternative Forms(1):
Canonical SMILES: CCCCN(CCCC)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CC(C)(C)CCC
Standard InChI: InChI=1S/C30H48N2O6/c1-7-10-13-31(14-11-8-2)26(33)19-32-18-22(21-15-24(36-6)28-25(16-21)37-20-38-28)27(29(34)35)23(32)17-30(4,5)12-9-3/h15-16,22-23,27H,7-14,17-20H2,1-6H3,(H,34,35)/t22-,23+,27-/m1/s1
Standard InChI Key: OAEWNSKRLBVVBV-QSEAXJEQSA-N
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Natural Product: No | Oral: No | Chemical Probe: Yes | 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: 532.72 | Molecular Weight (Monoisotopic): 532.3512 | AlogP: 5.54 | #Rotatable Bonds: 15 |
Polar Surface Area: 88.54 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 1 |
#RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 3.24 | CX Basic pKa: 8.90 | CX LogP: 2.84 | CX LogD: 2.82 |
Aromatic Rings: 1 | Heavy Atoms: 38 | QED Weighted: 0.32 | Np Likeness Score: 0.08 |
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