ID: ALA1980812
Chembl Id: CHEMBL1980812
Cas Number: 129655-06-7
PubChem CID: 360861
Max Phase: Preclinical
Molecular Formula: C39H71N3O6
Molecular Weight: 678.01
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCCCCCCCCOCC(COCCOCC[N+]1(CCCCCC(=O)[O-])CCCC1)Oc1ncccn1
Standard InChI: InChI=1S/C39H71N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-31-46-35-37(48-39-40-25-23-26-41-39)36-47-34-33-45-32-30-42(28-20-21-29-42)27-19-17-18-24-38(43)44/h23,25-26,37H,2-22,24,27-36H2,1H3
Standard InChI Key: AKLBMELLFAFCPP-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: 678.01 | Molecular Weight (Monoisotopic): 677.5343 | AlogP: 7.46 | #Rotatable Bonds: 35 |
| Polar Surface Area: 102.83 | Molecular Species: ACID | HBA: 8 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.44 | CX Basic pKa: 1.84 | CX LogP: 5.19 | CX LogD: 5.96 |
| Aromatic Rings: 1 | Heavy Atoms: 48 | QED Weighted: 0.05 | Np Likeness Score: -0.13 |
| 1. PubChem BioAssay data set, |
Source(1):
