ID: ALA1347975
Chembl Id: CHEMBL1347975
Cas Number: 879592-80-0
PubChem CID: 3237008
Max Phase: Preclinical
Molecular Formula: C17H17BrN4O
Molecular Weight: 373.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1ccc(Br)cc1-c1nc2cnccn2c1NC1CCCC1
Standard InChI: InChI=1S/C17H17BrN4O/c18-11-5-6-14(23)13(9-11)16-17(20-12-3-1-2-4-12)22-8-7-19-10-15(22)21-16/h5-10,12,20,23H,1-4H2
Standard InChI Key: YXESZWPCZZYGIK-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: 373.25 | Molecular Weight (Monoisotopic): 372.0586 | AlogP: 4.22 | #Rotatable Bonds: 3 |
| Polar Surface Area: 62.45 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.18 | CX Basic pKa: 3.54 | CX LogP: 2.96 | CX LogD: 2.89 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.72 | Np Likeness Score: -1.23 |
| 1. PubChem BioAssay data set, |
Source(1):
