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ID: ALA4870115
Chembl Id: CHEMBL4870115
PubChem CID: 164624276
Max Phase: Preclinical
Molecular Formula: C31H40N4O7
Molecular Weight: 580.68
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)N2CC[C@H](OC)C2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
Standard InChI: InChI=1S/C31H40N4O7/c1-20(32-30(39)35-15-14-24(18-35)41-4)28(37)34-26(17-22-10-12-23(40-3)13-11-22)29(38)33-25(27(36)31(2)19-42-31)16-21-8-6-5-7-9-21/h5-13,20,24-26H,14-19H2,1-4H3,(H,32,39)(H,33,38)(H,34,37)/t20-,24+,25+,26+,31-/m1/s1
Standard InChI Key: AWOSHOXWJZWZLO-KVUQKWMSSA-N
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Molecular Weight: 580.68 | Molecular Weight (Monoisotopic): 580.2897 | AlogP: 1.63 | #Rotatable Bonds: 13 |
Polar Surface Area: 138.60 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
#RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 12.09 | CX Basic pKa: ┄ | CX LogP: 1.97 | CX LogD: 1.97 |
Aromatic Rings: 2 | Heavy Atoms: 42 | QED Weighted: 0.31 | Np Likeness Score: -0.24 |
1. Li X, Hong D, Zhang M, Xu L, Zhou Y, Li J, Liu T.. (2021) Development of peptide epoxyketones as selective immunoproteasome inhibitors., 221 [PMID:34087498] [10.1016/j.ejmech.2021.113556] |
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