ID: ALA3922781
Chembl Id: CHEMBL3922781
PubChem CID: 134140292
Max Phase: Preclinical
Molecular Formula: C24H27ClN4O4
Molecular Weight: 434.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1.Cl
Standard InChI: InChI=1S/C24H26N4O4.ClH/c1-3-17-9-8-10-18(13-17)27-24-19-14-22(21(31-2)15-20(19)25-16-26-24)32-12-7-5-4-6-11-23(29)28-30;/h1,8-10,13-16,30H,4-7,11-12H2,2H3,(H,28,29)(H,25,26,27);1H
Standard InChI Key: LTXZPEXBCOGOAG-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: 434.50 | Molecular Weight (Monoisotopic): 434.1954 | AlogP: 4.20 | #Rotatable Bonds: 11 |
| Polar Surface Area: 105.60 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.91 | CX Basic pKa: 5.04 | CX LogP: 3.82 | CX LogD: 3.81 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.18 | Np Likeness Score: -0.89 |
| 1. (2008) Multi-functional small molecules as anti-proliferative agents, |
Source(1):
