ID: ALA385730
Chembl Id: CHEMBL385730
PubChem CID: 10079225
Max Phase: Preclinical
Molecular Formula: C48H37F2N3O5S2
Molecular Weight: 837.97
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1NC(=O)/C(=C/c2ccc(C(=O)NC[C@@H]3C[C@@H](S(c4ccccc4)(c4ccccc4)c4ccccc4)CN3C(=O)c3ccccc3C(=O)c3ccc(F)cc3F)cc2)S1
Standard InChI: InChI=1S/C48H37F2N3O5S2/c49-33-24-25-41(42(50)27-33)44(54)39-18-10-11-19-40(39)47(57)53-30-38(60(35-12-4-1-5-13-35,36-14-6-2-7-15-36)37-16-8-3-9-17-37)28-34(53)29-51-45(55)32-22-20-31(21-23-32)26-43-46(56)52-48(58)59-43/h1-27,34,38H,28-30H2,(H,51,55)(H,52,56,58)/b43-26-/t34-,38+/m0/s1
Standard InChI Key: WNUUEYDASLQSKX-KWGCGFTRSA-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: 837.97 | Molecular Weight (Monoisotopic): 837.2143 | AlogP: 9.51 | #Rotatable Bonds: 11 |
| Polar Surface Area: 112.65 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.20 | CX Basic pKa: | CX LogP: 8.15 | CX LogD: 6.97 |
| Aromatic Rings: 6 | Heavy Atoms: 60 | QED Weighted: 0.10 | Np Likeness Score: -1.02 |
| 1. Seno K, Okuno T, Nishi K, Murakami Y, Yamada K, Nakamoto S, Ono T.. (2001) Pyrrolidine inhibitors of human cytosolic phospholipase A2. Part 2: synthesis of potent and crystallized 4-triphenylmethylthio derivative 'pyrrophenone'., 11 (4): [PMID:11229777] [10.1016/s0960-894x(01)00003-8] |
Source(1):
