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

ID: ALA1829139

Chembl Id: CHEMBL1829139

PubChem CID: 54770898

Max Phase: Preclinical

Molecular Formula: C30H38N6O6S

Molecular Weight: 610.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CN2CCN(CCCOc3ccc(C(=O)NC(=N)N)cc3NC(=O)c3ccsc3)CC2)c(OC)c1OC

Standard InChI:  InChI=1S/C30H38N6O6S/c1-39-25-8-6-21(26(40-2)27(25)41-3)18-36-13-11-35(12-14-36)10-4-15-42-24-7-5-20(28(37)34-30(31)32)17-23(24)33-29(38)22-9-16-43-19-22/h5-9,16-17,19H,4,10-15,18H2,1-3H3,(H,33,38)(H4,31,32,34,37)

Standard InChI Key:  NKTJGQXYSDJXJE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1829139

   N-[5-(diaminomethylidenecarbamoyl)-2-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]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: 610.74

Molecular Weight (Monoisotopic): 610.2574

AlogP: 3.24

#Rotatable Bonds: 13

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: 7.45

CX LogP: 2.44

CX LogD: 1.99

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.13

Np Likeness Score: -1.45

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