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

ID: ALA1829127

PubChem CID: 54770223

Max Phase: Preclinical

Molecular Formula: C30H38N6O6S

Molecular Weight: 610.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CN2CCN(CCOc3ccc(C(=O)NC(=N)N)cc3NC(=O)c3sccc3C)CC2)c(OC)c1OC

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

Standard InChI Key:  PKBMYKOFRVDWAP-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1829127

   N-[5-(diaminomethylidenecarbamoyl)-2-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-3-methylthiophene-2-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: 3.15

#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: 7.17

CX LogP: 3.03

CX LogD: 2.81

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.18

Np Likeness Score: -1.39

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