ID: ALA3682419
Chembl Id: CHEMBL3682419
PubChem CID: 56970509
Max Phase: Preclinical
Molecular Formula: C41H54ClN9O5S
Molecular Weight: 820.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)c1ccc2cc(C(=O)N[C@@H](CCCNC(=N)CCl)C(=O)NCc3ccc(NC(=O)CCCNC(=O)CCCCC4SCC5NC(=O)NC54)cc3)ccc2c1
Standard InChI: InChI=1S/C41H54ClN9O5S/c1-51(2)31-18-15-27-21-29(14-13-28(27)22-31)39(54)48-32(7-5-19-44-35(43)23-42)40(55)46-24-26-11-16-30(17-12-26)47-37(53)10-6-20-45-36(52)9-4-3-8-34-38-33(25-57-34)49-41(56)50-38/h11-18,21-22,32-34,38H,3-10,19-20,23-25H2,1-2H3,(H2,43,44)(H,45,52)(H,46,55)(H,47,53)(H,48,54)(H2,49,50,56)/t32-,33?,34?,38?/m0/s1
Standard InChI Key: PZYFZMCZZMDILQ-RQWDCHKRSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 820.46 | Molecular Weight (Monoisotopic): 819.3657 | AlogP: 4.47 | #Rotatable Bonds: 21 |
| Polar Surface Area: 196.65 | Molecular Species: BASE | HBA: 8 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 13.39 | CX Basic pKa: 9.96 | CX LogP: 2.44 | CX LogD: 0.26 |
| Aromatic Rings: 3 | Heavy Atoms: 57 | QED Weighted: 0.03 | Np Likeness Score: -0.80 |
| 1. (2015) Therapeutic compositions and methods, |
Source(1):
