ID: ALA1511277
Chembl Id: CHEMBL1511277
PubChem CID: 20885163
Max Phase: Preclinical
Molecular Formula: C24H30N4O2S
Molecular Weight: 438.60
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCN1CCN(CCCNC(=O)c2ccc3c(c2)NC(=O)c2ccccc2S3)CC1
Standard InChI: InChI=1S/C24H30N4O2S/c1-2-11-27-13-15-28(16-14-27)12-5-10-25-23(29)18-8-9-22-20(17-18)26-24(30)19-6-3-4-7-21(19)31-22/h3-4,6-9,17H,2,5,10-16H2,1H3,(H,25,29)(H,26,30)
Standard InChI Key: LKJBAPGLAIJNQO-UHFFFAOYSA-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: 438.60 | Molecular Weight (Monoisotopic): 438.2089 | AlogP: 3.55 | #Rotatable Bonds: 7 |
| Polar Surface Area: 64.68 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.46 | CX LogP: 3.16 | CX LogD: 2.07 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.65 | Np Likeness Score: -1.34 |
| 1. PubChem BioAssay data set, |
Source(1):
