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ID: ALA4579540
Max Phase: Preclinical
Molecular Formula: C28H27Cl2FN4O4S
Molecular Weight: 605.52
Molecule Type: Unknown
Associated Items:
ID: ALA4579540
Max Phase: Preclinical
Molecular Formula: C28H27Cl2FN4O4S
Molecular Weight: 605.52
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cccc2nc(C(=O)N(CCN(C)C)[C@@H]3CS(=O)(=O)c4c3ccc(Cl)c4Cl)c(-c3ccc(F)c(C)c3)n12
Standard InChI: InChI=1S/C28H27Cl2FN4O4S/c1-16-14-17(8-11-20(16)31)26-25(32-22-6-5-7-23(39-4)35(22)26)28(36)34(13-12-33(2)3)21-15-40(37,38)27-18(21)9-10-19(29)24(27)30/h5-11,14,21H,12-13,15H2,1-4H3/t21-/m1/s1
Standard InChI Key: XZSVNSUXHLAOOA-OAQYLSRUSA-N
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Unknown | 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: 605.52 | Molecular Weight (Monoisotopic): 604.1114 | AlogP: 5.30 | #Rotatable Bonds: 7 |
Polar Surface Area: 84.22 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
#RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: | CX Basic pKa: 7.06 | CX LogP: 4.43 | CX LogD: 4.27 |
Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.28 | Np Likeness Score: -1.38 |
1. Hirayama T, Okaniwa M, Banno H, Kakei H, Ohashi A, Ohori M, Nambu T, Iwai K, Kawamoto T, Yokota A, Miyamoto M, Ishikawa T.. (2016) Design and synthesis of fused bicyclic inhibitors targeting the L5 loop site of centromere-associated protein E., 26 (17): [PMID:27476141] [10.1016/j.bmcl.2016.07.038] |
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