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5-amino-3-(4-(3-(2-chloro-3,6-difluorophenoxy)propyl)phenyl)-N-cyclopropyl-N-(2,3-dichlorobenzyl)pentanamide ID: ALA1092757
PubChem CID: 46884482
Max Phase: Preclinical
Molecular Formula: C30H31Cl3F2N2O2
Molecular Weight: 595.94
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: NCCC(CC(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(CCCOc2c(F)ccc(F)c2Cl)cc1
Standard InChI: InChI=1S/C30H31Cl3F2N2O2/c31-24-5-1-4-22(28(24)32)18-37(23-10-11-23)27(38)17-21(14-15-36)20-8-6-19(7-9-20)3-2-16-39-30-26(35)13-12-25(34)29(30)33/h1,4-9,12-13,21,23H,2-3,10-11,14-18,36H2
Standard InChI Key: SJQLWFYLRHHGAF-UHFFFAOYSA-N
Molfile:
RDKit 2D
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9.6429 -0.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3577 -0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3545 0.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6410 0.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6382 1.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3495 2.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0680 1.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7792 2.2073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4977 1.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4983 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2113 0.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9235 0.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9179 1.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2043 2.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1972 3.0405 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
14.6322 2.2271 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
11.7819 0.5613 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
9.6427 -1.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.0725 -1.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7849 -1.9240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.0727 -0.6863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7847 -2.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4976 -1.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2146 -1.9243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2103 -2.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9219 -3.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6402 -2.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6375 -1.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9208 -1.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9162 -0.6836 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
15.3486 -1.5067 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
11.3760 -3.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2010 -3.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9254 -1.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9252 -2.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6423 -3.1608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12 19 1 0
4 5 1 0
3 20 1 0
9 10 1 0
20 21 1 0
2 3 1 0
21 22 1 0
10 11 1 0
22 23 1 0
5 6 2 0
22 24 2 0
11 12 2 0
23 25 1 0
6 1 1 0
23 26 1 0
12 13 1 0
26 27 1 0
1 2 2 0
27 28 2 0
13 14 2 0
28 29 1 0
6 7 1 0
29 30 2 0
14 15 1 0
30 31 1 0
3 4 2 0
31 32 2 0
32 27 1 0
15 16 2 0
32 33 1 0
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31 34 1 0
35 25 1 0
36 35 1 0
25 36 1 0
7 8 1 0
16 17 1 0
20 37 1 0
15 18 1 0
37 38 1 0
8 9 1 0
38 39 1 0
M END Associated Targets(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: 595.94Molecular Weight (Monoisotopic): 594.1419AlogP: 7.95#Rotatable Bonds: 13Polar Surface Area: 55.56Molecular Species: BASEHBA: 3HBD: 1#RO5 Violations: 2HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 2CX Acidic pKa: ┄CX Basic pKa: 9.74CX LogP: 7.47CX LogD: 5.21Aromatic Rings: 3Heavy Atoms: 39QED Weighted: 0.16Np Likeness Score: -0.86
References 1. Chen A, Bayly C, Bezençon O, Richard-Bildstein S, Dubé D, Dubé L, Gagné S, Gallant M, Gaudreault M, Grimm E, Houle R, Lacombe P, Laliberté S, Lévesque JF, Liu S, MacDonald D, Mackay B, Martin D, McKay D, Powell D, Remen L, Soisson S, Toulmond S.. (2010) Design and optimization of a substituted amino propanamide series of renin inhibitors for the treatment of hypertension., 20 (7): [PMID:20206513 ] [10.1016/j.bmcl.2010.02.036 ]