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ID: ALA5182992
Chembl Id: CHEMBL5182992
PubChem CID: 168282083
Max Phase: Preclinical
Molecular Formula: C26H34ClN3O2
Molecular Weight: 456.03
Associated Items:
Canonical SMILES: CCNCCNC(=O)CC(CC(=O)N(CC)C1Cc2ccccc2C1)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C26H34ClN3O2/c1-3-28-13-14-29-25(31)17-22(19-9-11-23(27)12-10-19)18-26(32)30(4-2)24-15-20-7-5-6-8-21(20)16-24/h5-12,22,24,28H,3-4,13-18H2,1-2H3,(H,29,31)
Standard InChI Key: FXXLNEHWUXTKCM-UHFFFAOYSA-N
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Molecular Weight: 456.03 | Molecular Weight (Monoisotopic): 455.2340 | AlogP: 3.95 | #Rotatable Bonds: 11 |
Polar Surface Area: 61.44 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
#RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 9.66 | CX LogP: 3.59 | CX LogD: 1.37 |
Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.50 | Np Likeness Score: -0.88 |
1. Lv YB, Chen C, Yu QM, Lyu L, Peng YF, Tan XD.. (2022) Synthesis and biological evaluation of novel pentanediamide derivatives as S-adenosyl-l-homocysteine hydrolase inhibitors., 72 [PMID:35809817] [10.1016/j.bmcl.2022.128880] |
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