N-(5-(carbamimidoylcarbamoyl)-2-(2-(4-(2,3,4-trimethoxybenzyl)piperazin-1-yl)ethoxy)phenyl)thiophene-3-carboxamide

ID: ALA1829128

PubChem CID: 54770224

Max Phase: Preclinical

Molecular Formula: C29H36N6O6S

Molecular Weight: 596.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CN2CCN(CCOc3ccc(C(=O)NC(=N)N)cc3NC(=O)c3ccsc3)CC2)c(OC)c1OC

Standard InChI:  InChI=1S/C29H36N6O6S/c1-38-24-7-5-20(25(39-2)26(24)40-3)17-35-11-9-34(10-12-35)13-14-41-23-6-4-19(27(36)33-29(30)31)16-22(23)32-28(37)21-8-15-42-18-21/h4-8,15-16,18H,9-14,17H2,1-3H3,(H,32,37)(H4,30,31,33,36)

Standard InChI Key:  GDOXGNMBTADPHG-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1829128

   N-[5-(diaminomethylidenecarbamoyl)-2-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]thiophene-3-carboxamide

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: 596.71

Molecular Weight (Monoisotopic): 596.2417

AlogP: 2.85

#Rotatable Bonds: 12

Polar Surface Area: 151.47

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.72

CX Basic pKa: 7.22

CX LogP: 2.38

CX LogD: 2.14

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.18

Np Likeness Score: -1.46

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