ID: ALA3099957
Chembl Id: CHEMBL3099957
PubChem CID: 69437067
Max Phase: Preclinical
Molecular Formula: C23H25ClN2O3S
Molecular Weight: 444.98
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nc2c(OC[C@@H](O)CN3CCC4(CC3)Cc3cc(Cl)ccc3O4)cccc2s1
Standard InChI: InChI=1S/C23H25ClN2O3S/c1-15-25-22-20(3-2-4-21(22)30-15)28-14-18(27)13-26-9-7-23(8-10-26)12-16-11-17(24)5-6-19(16)29-23/h2-6,11,18,27H,7-10,12-14H2,1H3/t18-/m0/s1
Standard InChI Key: CVGAXTRRJOEDEZ-SFHVURJKSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 444.98 | Molecular Weight (Monoisotopic): 444.1274 | AlogP: 4.47 | #Rotatable Bonds: 5 |
| Polar Surface Area: 54.82 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.39 | CX LogP: 3.69 | CX LogD: 2.66 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.63 | Np Likeness Score: -1.23 |
| 1. Hossain N, Mensonides-Harsema M, Cooper ME, Eriksson T, Ivanova S, Bergström L.. (2014) Structure activity relationships of fused bicyclic and urea derivatives of spirocyclic compounds as potent CCR1 antagonists., 24 (1): [PMID:24332486] [10.1016/j.bmcl.2013.11.062] |
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