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(S,Z)-N-(1-bromo-3-((1-hydroxy-3-phenylpropan-2-yl)amino)-3-oxo-1-phenylprop-1-en-2-yl)-3-methylbenzamide ID: ALA4756799
PubChem CID: 162655909
Max Phase: Preclinical
Molecular Formula: C26H25BrN2O3
Molecular Weight: 493.40
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: Cc1cccc(C(=O)N/C(C(=O)N[C@H](CO)Cc2ccccc2)=C(\Br)c2ccccc2)c1
Standard InChI: InChI=1S/C26H25BrN2O3/c1-18-9-8-14-21(15-18)25(31)29-24(23(27)20-12-6-3-7-13-20)26(32)28-22(17-30)16-19-10-4-2-5-11-19/h2-15,22,30H,16-17H2,1H3,(H,28,32)(H,29,31)/b24-23-/t22-/m0/s1
Standard InChI Key: ASJRGADTWQBOED-ACOCPHQRSA-N
Molfile:
RDKit 2D
32 34 0 0 0 0 0 0 0 0999 V2000
26.3674 -24.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3663 -25.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0743 -25.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7840 -25.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7812 -24.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0726 -24.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0741 -26.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3663 -26.9285 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
27.7818 -26.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7816 -27.7461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.4896 -26.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1972 -26.9292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.4898 -25.7033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.9050 -26.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.6126 -26.9296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.9052 -25.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.6130 -25.2952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.6124 -27.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4892 -28.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4890 -28.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1970 -27.7464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.7821 -29.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7816 -30.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4897 -30.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1999 -30.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1969 -29.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.9050 -28.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.9044 -28.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.6126 -29.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.3227 -28.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.3198 -28.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0736 -30.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
3 7 1 0
7 8 1 0
7 9 2 0
9 10 1 0
9 11 1 0
11 12 1 0
11 13 2 0
14 12 1 6
14 15 1 0
14 16 1 0
16 17 1 0
15 18 1 0
10 19 1 0
19 20 1 0
19 21 2 0
20 22 2 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 20 1 0
18 27 2 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
31 18 1 0
23 32 1 0
M END Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 493.40Molecular Weight (Monoisotopic): 492.1049AlogP: 4.21#Rotatable Bonds: 8Polar Surface Area: 78.43Molecular Species: NEUTRALHBA: 3HBD: 3#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.19CX Basic pKa: ┄CX LogP: 4.28CX LogD: 4.28Aromatic Rings: 3Heavy Atoms: 32QED Weighted: 0.41Np Likeness Score: -0.59
References 1. Gu X,Zhang Y,Zou Y,Li X,Guan M,Zhou Q,Qiu J. (2021) Synthesis and evaluation of new phenyl acrylamide derivatives as potent non-nucleoside anti-HBV agents., 29 [PMID:33285406 ] [10.1016/j.bmc.2020.115892 ]