ID: ALA1736915
Chembl Id: CHEMBL1736915
PubChem CID: 135625101
Max Phase: Preclinical
Molecular Formula: C23H22N4O4
Molecular Weight: 418.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1noc(C)c1COc1cccc(C(=O)N(C)Cc2nc(O)c3ccccc3n2)c1
Standard InChI: InChI=1S/C23H22N4O4/c1-14-19(15(2)31-26-14)13-30-17-8-6-7-16(11-17)23(29)27(3)12-21-24-20-10-5-4-9-18(20)22(28)25-21/h4-11H,12-13H2,1-3H3,(H,24,25,28)
Standard InChI Key: KOBAEEVMQRPDJI-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: 418.45 | Molecular Weight (Monoisotopic): 418.1641 | AlogP: 3.79 | #Rotatable Bonds: 6 |
| Polar Surface Area: 101.58 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.05 | CX Basic pKa: 1.42 | CX LogP: 3.57 | CX LogD: 3.57 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.51 | Np Likeness Score: -2.05 |
| 1. PubChem BioAssay data set, |
Source(1):
