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

ID: ALA1829129

PubChem CID: 54770225

Max Phase: Preclinical

Molecular Formula: C32H40N6O6

Molecular Weight: 604.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CN2CCN(CCCOc3ccc(C(=O)NC(=N)N)cc3NC(=O)c3ccccc3)CC2)c(OC)c1OC

Standard InChI:  InChI=1S/C32H40N6O6/c1-41-27-13-11-24(28(42-2)29(27)43-3)21-38-17-15-37(16-18-38)14-7-19-44-26-12-10-23(31(40)36-32(33)34)20-25(26)35-30(39)22-8-5-4-6-9-22/h4-6,8-13,20H,7,14-19,21H2,1-3H3,(H,35,39)(H4,33,34,36,40)

Standard InChI Key:  XPQVSFJUUZJCDR-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1829129

   3-benzamido-N-(diaminomethylidene)-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: 604.71

Molecular Weight (Monoisotopic): 604.3009

AlogP: 3.17

#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: 12.73

CX Basic pKa: 7.45

CX LogP: 2.66

CX LogD: 2.22

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.13

Np Likeness Score: -1.06

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