N-(5-(carbamimidoylcarbamoyl)-2-(3-(4-(2,3,4-trimethoxybenzyl)piperazin-1-yl)propoxy)phenyl)-2,6-dichlorobenzamide

ID: ALA1829135

Chembl Id: CHEMBL1829135

PubChem CID: 54770663

Max Phase: Preclinical

Molecular Formula: C32H38Cl2N6O6

Molecular Weight: 673.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CN2CCN(CCCOc3ccc(C(=O)NC(=N)N)cc3NC(=O)c3c(Cl)cccc3Cl)CC2)c(OC)c1OC

Standard InChI:  InChI=1S/C32H38Cl2N6O6/c1-43-26-11-9-21(28(44-2)29(26)45-3)19-40-15-13-39(14-16-40)12-5-17-46-25-10-8-20(30(41)38-32(35)36)18-24(25)37-31(42)27-22(33)6-4-7-23(27)34/h4,6-11,18H,5,12-17,19H2,1-3H3,(H,37,42)(H4,35,36,38,41)

Standard InChI Key:  JYYOBDLKOTVEQC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1829135

   2,6-dichloro-N-[5-(diaminomethylidenecarbamoyl)-2-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]phenyl]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: 673.60

Molecular Weight (Monoisotopic): 672.2230

AlogP: 4.48

#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: 12.71

CX Basic pKa: 7.45

CX LogP: 3.87

CX LogD: 3.49

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.12

Np Likeness Score: -1.16

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