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N-(3-(Benzylamino)-3-oxopropyl)-N-(4-(hydroxycarbamoyl)benzyl)-3,5-dimethoxybenzamide ID: ALA4562808
PubChem CID: 155559916
Max Phase: Preclinical
Molecular Formula: C27H29N3O6
Molecular Weight: 491.54
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc(OC)cc(C(=O)N(CCC(=O)NCc2ccccc2)Cc2ccc(C(=O)NO)cc2)c1
Standard InChI: InChI=1S/C27H29N3O6/c1-35-23-14-22(15-24(16-23)36-2)27(33)30(18-20-8-10-21(11-9-20)26(32)29-34)13-12-25(31)28-17-19-6-4-3-5-7-19/h3-11,14-16,34H,12-13,17-18H2,1-2H3,(H,28,31)(H,29,32)
Standard InChI Key: QTZAWOHWWBCUIO-UHFFFAOYSA-N
Molfile:
RDKit 2D
36 38 0 0 0 0 0 0 0 0999 V2000
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32.5159 -14.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.2239 -14.9928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.9336 -14.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.9307 -13.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.2221 -13.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.6419 -14.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.6432 -15.8080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.3490 -14.5811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36.0573 -14.9886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.8092 -13.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.1016 -13.7646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30.3938 -13.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3936 -12.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6858 -12.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6856 -11.3134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.9782 -12.5393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.1018 -14.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3942 -14.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.8096 -14.9902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.3932 -10.9046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.1010 -11.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.0961 -12.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.8031 -12.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.5117 -12.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.5088 -11.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.8013 -10.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6879 -14.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9807 -14.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9805 -15.8045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6933 -16.2128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3975 -15.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2731 -14.5777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.2733 -13.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6964 -17.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.9902 -17.4412 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
4 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
1 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
15 17 2 0
12 18 1 0
18 19 1 0
18 20 2 0
16 21 1 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
27 22 1 0
19 28 2 0
28 29 1 0
29 30 2 0
30 31 1 0
31 32 2 0
32 19 1 0
29 33 1 0
33 34 1 0
31 35 1 0
35 36 1 0
M END Associated Targets(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: 491.54Molecular Weight (Monoisotopic): 491.2056AlogP: 3.17#Rotatable Bonds: 11Polar Surface Area: 117.20Molecular Species: NEUTRALHBA: 6HBD: 3#RO5 Violations: ┄HBA (Lipinski): 9HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 9.05CX Basic pKa: ┄CX LogP: 2.38CX LogD: 2.37Aromatic Rings: 3Heavy Atoms: 36QED Weighted: 0.28Np Likeness Score: -1.20
References 1. Reßing N, Marquardt V, Gertzen CGW, Schöler A, Schramm A, Kurz T, Gohlke H, Aigner A, Remke M, Hansen FK.. (2019) Design, synthesis and biological evaluation of β-peptoid-capped HDAC inhibitors with anti-neuroblastoma and anti-glioblastoma activity., 10 (7): [PMID:31391882 ] [10.1039/C8MD00454D ]