2-(4-(3-(2-chloro-3,6-difluorophenoxy)propyl)benzyl)-N-cyclopropyl-N-(2,3-dichlorobenzyl)-3-(methylamino)propanamide

ID: ALA1091040

PubChem CID: 15981118

Max Phase: Preclinical

Molecular Formula: C30H31Cl3F2N2O2

Molecular Weight: 595.95

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNCC(Cc1ccc(CCCOc2c(F)ccc(F)c2Cl)cc1)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1

Standard InChI:  InChI=1S/C30H31Cl3F2N2O2/c1-36-17-22(30(38)37(23-11-12-23)18-21-5-2-6-24(31)27(21)32)16-20-9-7-19(8-10-20)4-3-15-39-29-26(35)14-13-25(34)28(29)33/h2,5-10,13-14,22-23,36H,3-4,11-12,15-18H2,1H3

Standard InChI Key:  AUJWASLBKNLABL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA1091040

   2-(4-(3-(2-chloro-3,6-difluorophenoxy)propyl)benzyl)-N-cyclopropyl-N-(2,3-dichlorobenzyl)-3-(methylamino)propanamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 595.95

Molecular Weight (Monoisotopic): 594.1419

AlogP: 7.51

#Rotatable Bonds: 13

Polar Surface Area: 41.57

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.53

CX LogP: 7.87

CX LogD: 5.77

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.16

Np Likeness Score: -0.83

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]

Source

Source(1):

• Scientific Literature