N-carbamimidoyl-3-(4-(trifluoromethyl)benzamido)-4-(3-(4-(2,3,4-trimethoxybenzyl)piperazin-1-yl)propoxy)benzamide

ID: ALA1829134

Chembl Id: CHEMBL1829134

PubChem CID: 54770446

Max Phase: Preclinical

Molecular Formula: C33H39F3N6O6

Molecular Weight: 672.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CN2CCN(CCCOc3ccc(C(=O)NC(=N)N)cc3NC(=O)c3ccc(C(F)(F)F)cc3)CC2)c(OC)c1OC

Standard InChI:  InChI=1S/C33H39F3N6O6/c1-45-27-12-8-23(28(46-2)29(27)47-3)20-42-16-14-41(15-17-42)13-4-18-48-26-11-7-22(31(44)40-32(37)38)19-25(26)39-30(43)21-5-9-24(10-6-21)33(34,35)36/h5-12,19H,4,13-18,20H2,1-3H3,(H,39,43)(H4,37,38,40,44)

Standard InChI Key:  JCSZWUZQDJYAEG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1829134

   N-(diaminomethylidene)-3-[[4-(trifluoromethyl)benzoyl]amino]-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide

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: 672.71

Molecular Weight (Monoisotopic): 672.2883

AlogP: 4.19

#Rotatable Bonds: 13

Polar Surface Area: 151.47

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.73

CX Basic pKa: 7.45

CX LogP: 3.54

CX LogD: 3.10

Aromatic Rings: 3

Heavy Atoms: 48

QED Weighted: 0.12

Np Likeness Score: -1.15

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]

Source

Source(1):

• Scientific Literature