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ID: ALA9671
Max Phase: Preclinical
Molecular Formula: C25H28N4O3S
Molecular Weight: 464.59
Molecule Type: Small molecule
Associated Items:
ID: ALA9671
Max Phase: Preclinical
Molecular Formula: C25H28N4O3S
Molecular Weight: 464.59
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CNC1=Nc2ccc(N(C)Cc3ccc(S(=O)(=O)N4CCOCC4)cc3)c3c(C)ccc1c23
Standard InChI: InChI=1S/C25H28N4O3S/c1-17-4-9-20-24-21(27-25(20)26-2)10-11-22(23(17)24)28(3)16-18-5-7-19(8-6-18)33(30,31)29-12-14-32-15-13-29/h4-11H,12-16H2,1-3H3,(H,26,27)
Standard InChI Key: FJBICWCRPINASV-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: 464.59 | Molecular Weight (Monoisotopic): 464.1882 | AlogP: 3.42 | #Rotatable Bonds: 5 |
Polar Surface Area: 74.24 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 8.09 | CX LogP: 3.42 | CX LogD: 2.68 |
Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.63 | Np Likeness Score: -1.43 |
1. Greer J, Erickson JW, Baldwin JJ, Varney MD.. (1994) Application of the three-dimensional structures of protein target molecules in structure-based drug design., 37 (8): [PMID:8164249] [10.1021/jm00034a001] |
2. Varney MD, Marzoni GP, Palmer CL, Deal JG, Webber S, Welsh KM, Bacquet RJ, Bartlett CA, Morse CA, Booth CL.. (1992) Crystal-structure-based design and synthesis of benz[cd]indole-containing inhibitors of thymidylate synthase., 35 (4): [PMID:1542093] [10.1021/jm00082a006] |
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