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N-((S)-1-((R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutylamino)-3-methoxy-1-oxopropan-2-yl)-2,5-dichlorobenzamide ID: ALA4248209
PubChem CID: 145984824
Max Phase: Preclinical
Molecular Formula: C20H30BCl2N3O5
Molecular Weight: 474.19
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: COC[C@H](NC(=O)c1cc(Cl)ccc1Cl)C(=O)N[C@@H](CC(C)C)B1OCCNCCO1
Standard InChI: InChI=1S/C20H30BCl2N3O5/c1-13(2)10-18(21-30-8-6-24-7-9-31-21)26-20(28)17(12-29-3)25-19(27)15-11-14(22)4-5-16(15)23/h4-5,11,13,17-18,24H,6-10,12H2,1-3H3,(H,25,27)(H,26,28)/t17-,18-/m0/s1
Standard InChI Key: SOGYIICGUUSWIE-ROUUACIJSA-N
Molfile:
RDKit 2D
31 32 0 0 0 0 0 0 0 0999 V2000
4.1351 -10.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8517 -10.7507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1320 -9.5177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5653 -10.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2820 -10.7453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9956 -10.3321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2851 -11.5704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7123 -10.7399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4258 -10.3268 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0
7.7153 -11.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4320 -11.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4351 -12.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1415 -11.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5622 -9.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4223 -10.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7154 -10.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0031 -10.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0055 -11.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7261 -11.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4314 -11.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7150 -9.5203 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.7319 -12.8186 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.2758 -9.0951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2727 -8.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3088 -9.5101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8102 -8.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6280 -8.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2853 -9.2398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.3955 -10.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8940 -10.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0764 -10.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
5 7 2 0
6 8 1 0
8 9 1 0
8 10 1 6
10 11 1 0
11 12 1 0
11 13 1 0
4 14 1 1
1 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 15 1 0
16 21 1 0
19 22 1 0
14 23 1 0
23 24 1 0
9 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 9 1 0
M END Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 474.19Molecular Weight (Monoisotopic): 473.1656AlogP: ┄#Rotatable Bonds: ┄Polar Surface Area: ┄Molecular Species: ┄HBA: ┄HBD: ┄#RO5 Violations: ┄HBA (Lipinski): ┄HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: ┄CX LogD: ┄Aromatic Rings: ┄Heavy Atoms: ┄QED Weighted: ┄Np Likeness Score: ┄
References 1. Lei M, Feng H, Bai E, Zhou H, Wang J, Shi J, Wang X, Hu S, Liu Z, Zhu Y.. (2018) Design, synthesis, in vitro and in vivo evaluation, and structure-activity relationship (SAR) discussion of novel dipeptidyl boronic acid proteasome inhibitors as orally available anti-cancer agents for the treatment of multiple myeloma and mechanism studies., 26 (14): [PMID:29934218 ] [10.1016/j.bmc.2018.06.020 ]
