ID: ALA1503689
Chembl Id: CHEMBL1503689
PubChem CID: 16746146
Max Phase: Preclinical
Molecular Formula: C32H32BrF3N6O2
Molecular Weight: 669.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4cc(-c5ccc(Br)cc5)[nH]n4)c3)cc2C(F)(F)F)CC1
Standard InChI: InChI=1S/C32H32BrF3N6O2/c1-3-41-12-14-42(15-13-41)19-23-8-11-25(17-26(23)32(34,35)36)37-30(43)22-5-4-20(2)27(16-22)38-31(44)29-18-28(39-40-29)21-6-9-24(33)10-7-21/h4-11,16-18H,3,12-15,19H2,1-2H3,(H,37,43)(H,38,44)(H,39,40)
Standard InChI Key: LWOQARAPSINWHX-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: 669.55 | Molecular Weight (Monoisotopic): 668.1722 | AlogP: 6.81 | #Rotatable Bonds: 8 |
| Polar Surface Area: 93.36 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.67 | CX Basic pKa: 7.88 | CX LogP: 6.60 | CX LogD: 6.11 |
| Aromatic Rings: 4 | Heavy Atoms: 44 | QED Weighted: 0.19 | Np Likeness Score: -1.98 |
| 1. PubChem BioAssay data set, |
Source(1):
