ID: ALA1411212
Chembl Id: CHEMBL1411212
Cas Number: 797814-69-8
PubChem CID: 653589
Max Phase: Preclinical
Molecular Formula: C23H27N5O2
Molecular Weight: 405.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cccn2c(=O)c3cc(C(=O)NC4CCCC4)c(=N)n(C4CCCC4)c3nc12
Standard InChI: InChI=1S/C23H27N5O2/c1-14-7-6-12-27-20(14)26-21-18(23(27)30)13-17(22(29)25-15-8-2-3-9-15)19(24)28(21)16-10-4-5-11-16/h6-7,12-13,15-16,24H,2-5,8-11H2,1H3,(H,25,29)
Standard InChI Key: OTOYPUZUQZCTOG-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 |
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| Molecular Weight: 405.50 | Molecular Weight (Monoisotopic): 405.2165 | AlogP: 3.22 | #Rotatable Bonds: 3 |
| Polar Surface Area: 92.25 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.09 | CX LogP: 2.54 | CX LogD: 2.36 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.66 | Np Likeness Score: -1.29 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
Source(1):
