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

ID: ALA1829132

PubChem CID: 54770444

Max Phase: Preclinical

Molecular Formula: C32H39N7O8

Molecular Weight: 649.70

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C32H39N7O8/c1-44-27-12-10-22(28(45-2)29(27)46-3)20-38-16-14-37(15-17-38)13-6-18-47-26-11-9-21(30(40)36-32(33)34)19-24(26)35-31(41)23-7-4-5-8-25(23)39(42)43/h4-5,7-12,19H,6,13-18,20H2,1-3H3,(H,35,41)(H4,33,34,36,40)

Standard InChI Key:  ABJNTKBHLNZIAO-UHFFFAOYSA-N

Molfile:  

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M  CHG  2  45   1  47  -1
M  END

Alternative Forms

1. Parent:

   

   ALA1829132

   N-(diaminomethylidene)-3-[(2-nitrobenzoyl)amino]-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: 649.70

Molecular Weight (Monoisotopic): 649.2860

AlogP: 3.08

#Rotatable Bonds: 14

Polar Surface Area: 194.61

Molecular Species: NEUTRAL

HBA: 11

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.65

CX Basic pKa: 7.45

CX LogP: 2.60

CX LogD: 2.22

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.07

Np Likeness Score: -1.28

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