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N-carbamimidoyl-3-(4-ethylbenzamido)-4-(3-(4-(2,3,4-trimethoxybenzyl)piperazin-1-yl)propoxy)benzamide ID: ALA1829130
PubChem CID: 54770226
Max Phase: Preclinical
Molecular Formula: C34H44N6O6
Molecular Weight: 632.76
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCc1ccc(C(=O)Nc2cc(C(=O)NC(=N)N)ccc2OCCCN2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)cc1
Standard InChI: InChI=1S/C34H44N6O6/c1-5-23-7-9-24(10-8-23)32(41)37-27-21-25(33(42)38-34(35)36)11-13-28(27)46-20-6-15-39-16-18-40(19-17-39)22-26-12-14-29(43-2)31(45-4)30(26)44-3/h7-14,21H,5-6,15-20,22H2,1-4H3,(H,37,41)(H4,35,36,38,42)
Standard InChI Key: PEDLWHVYCCZYHA-UHFFFAOYSA-N
Molfile:
RDKit 2D
46 49 0 0 0 0 0 0 0 0999 V2000
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14.7330 -26.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4460 -26.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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16.1634 -26.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1694 -27.3708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.8749 -26.1282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8868 -27.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8927 -28.6031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.5983 -27.3605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.4218 -23.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.6946 -22.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1569 -24.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1557 -24.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8706 -25.3444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.8663 -22.8664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5795 -22.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4423 -23.6918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4421 -22.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4409 -25.3434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7268 -24.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2971 -23.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0131 -24.0951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0136 -24.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7255 -25.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4408 -24.9153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.4397 -24.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7232 -23.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1553 -25.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8698 -24.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5842 -25.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3830 -20.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0920 -19.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9 11 2 0
5 6 1 0
23 24 2 0
10 12 1 0
24 25 1 0
1 2 1 0
25 26 2 0
12 13 1 0
26 27 1 0
6 7 2 0
27 28 2 0
28 23 1 0
12 14 2 0
28 29 1 0
7 2 1 0
29 30 1 0
8 15 1 0
23 31 1 0
3 4 1 0
31 32 1 0
15 16 2 0
24 33 1 0
7 8 1 0
33 34 1 0
15 17 1 0
27 35 1 0
35 36 1 0
36 37 1 0
17 18 2 0
5 9 1 0
18 19 1 0
4 5 2 0
19 20 2 0
36 41 1 0
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38 39 1 0
39 40 1 0
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9 10 1 0
39 42 1 0
20 21 1 0
42 43 1 0
2 3 2 0
43 44 1 0
44 1 1 0
21 22 2 0
20 45 1 0
22 17 1 0
45 46 1 0
M END 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: 632.76Molecular Weight (Monoisotopic): 632.3322AlogP: 3.74#Rotatable Bonds: 14Polar Surface Area: 151.47Molecular Species: NEUTRALHBA: 9HBD: 4#RO5 Violations: 1HBA (Lipinski): 12HBD (Lipinski): 5#RO5 Violations (Lipinski): 2CX Acidic pKa: 12.73CX Basic pKa: 7.45CX LogP: 3.62CX LogD: 3.20Aromatic Rings: 3Heavy Atoms: 46QED Weighted: 0.12Np Likeness Score: -1.07
References 1. Jin L, Jiang XM, Du P, Xu J, Gong GQ, Wang QJ, Xu YG.. (2011) Synthesis and Na+/H+ exchanger inhibitory activity of benzoylguanidine derivatives., 46 (9): [PMID:21724305 ] [10.1016/j.ejmech.2011.06.011 ]