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

ID: ALA1829133

PubChem CID: 54770445

Max Phase: Preclinical

Molecular Formula: C32H42N6O7S

Molecular Weight: 654.79

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CN2CCN(CCCOc3ccc(C(=O)NC(=N)N)cc3NS(=O)(=O)c3ccc(C)cc3)CC2)c(OC)c1OC

Standard InChI:  InChI=1S/C32H42N6O7S/c1-22-6-10-25(11-7-22)46(40,41)36-26-20-23(31(39)35-32(33)34)8-12-27(26)45-19-5-14-37-15-17-38(18-16-37)21-24-9-13-28(42-2)30(44-4)29(24)43-3/h6-13,20,36H,5,14-19,21H2,1-4H3,(H4,33,34,35,39)

Standard InChI Key:  AMVZKGKPUOJLBR-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1829133

   N-(diaminomethylidene)-3-[(4-methylphenyl)sulfonylamino]-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: 654.79

Molecular Weight (Monoisotopic): 654.2836

AlogP: 3.03

#Rotatable Bonds: 14

Polar Surface Area: 168.54

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.97

CX Basic pKa: 7.59

CX LogP: 1.72

CX LogD: 1.86

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.12

Np Likeness Score: -1.27

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