ID: ALA4551344
Chembl Id: CHEMBL4551344
PubChem CID: 155555047
Max Phase: Preclinical
Molecular Formula: C44H41ClF3N7O7S
Molecular Weight: 904.37
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccc(C(F)(F)F)cc3-c3ccc(Cl)cc3)CC2)cc1Oc1cnc2[nH]ccc2c1
Standard InChI: InChI=1S/C44H41ClF3N7O7S/c45-33-5-2-29(3-6-33)38-22-32(44(46,47)48)4-1-31(38)27-53-15-17-54(18-16-53)34-7-9-37(41(23-34)62-35-21-30-11-14-49-42(30)51-26-35)43(56)52-63(59,60)36-8-10-39(40(24-36)55(57)58)50-25-28-12-19-61-20-13-28/h1-11,14,21-24,26,28,50H,12-13,15-20,25,27H2,(H,49,51)(H,52,56)
Standard InChI Key: MIVWTBCJCNWAEJ-UHFFFAOYSA-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 904.37 | Molecular Weight (Monoisotopic): 903.2429 | AlogP: 8.88 | #Rotatable Bonds: 13 |
| Polar Surface Area: 172.03 | Molecular Species: ACID | HBA: 11 | HBD: 3 |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 4.18 | CX Basic pKa: 7.99 | CX LogP: 7.12 | CX LogD: 7.24 |
| Aromatic Rings: 6 | Heavy Atoms: 63 | QED Weighted: 0.07 | Np Likeness Score: -1.41 |
| 1. SGC Frankfurt. (2021) Data for DCP probe A-1211212, [10.6019/CHEMBL4507310] |
| 2. (2021) EUbOPEN Chemogenomics Library wave 1, [10.6019/CHEMBL4689842] |
| 3. EUbOPEN. (2022) EUbOPEN Chemogenomics Library wave 2 - DSF, [10.6019/CHEMBL5060014] |
| 4. EUbOPEN. (2023) Affinity Phenotypic Cellular Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5209897] |
| 5. EUbOPEN. (2023) Affinity Biochemical Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5210307] |
| 6. EUbOPEN. (2023) Selectivity Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5212743] |
Source(3):
