ID: ALA1430538
Chembl Id: CHEMBL1430538
PubChem CID: 3191728
Max Phase: Preclinical
Molecular Formula: C30H32N6O5
Molecular Weight: 556.62
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)c1
Standard InChI: InChI=1S/C30H32N6O5/c1-20(37)32-22-12-14-23(15-13-22)36(28(38)19-35-27-11-4-3-10-26(27)33-34-35)29(21-7-5-8-24(17-21)40-2)30(39)31-18-25-9-6-16-41-25/h3-5,7-8,10-15,17,25,29H,6,9,16,18-19H2,1-2H3,(H,31,39)(H,32,37)
Standard InChI Key: PFLVVEJGYCXRAT-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: 556.62 | Molecular Weight (Monoisotopic): 556.2434 | AlogP: 3.47 | #Rotatable Bonds: 10 |
| Polar Surface Area: 127.68 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.47 | CX LogP: 2.53 | CX LogD: 2.53 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.31 | Np Likeness Score: -1.87 |
| 1. PubChem BioAssay data set, |
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