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ID: ALA463590
Max Phase: Preclinical
Molecular Formula: C23H24ClNO4
Molecular Weight: 413.90
Molecule Type: Small molecule
Associated Items:
ID: ALA463590
Max Phase: Preclinical
Molecular Formula: C23H24ClNO4
Molecular Weight: 413.90
Molecule Type: Small molecule
Associated Items:
Synonyms (1): L-742001
Synonyms from Alternative Forms(1):
Canonical SMILES: O=C(O)/C(O)=C/C(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1
Standard InChI: InChI=1S/C23H24ClNO4/c24-19-8-6-17(7-9-19)15-23(21(27)14-20(26)22(28)29)10-12-25(13-11-23)16-18-4-2-1-3-5-18/h1-9,14,26H,10-13,15-16H2,(H,28,29)/b20-14-
Standard InChI Key: DGJZJCIAWLMRBY-ZHZULCJRSA-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: 413.90 | Molecular Weight (Monoisotopic): 413.1394 | AlogP: 4.26 | #Rotatable Bonds: 7 |
Polar Surface Area: 77.84 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 2.53 | CX Basic pKa: 8.43 | CX LogP: 1.99 | CX LogD: 1.96 |
Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.52 | Np Likeness Score: -0.23 |
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