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

ID: ALA1829131

PubChem CID: 54770443

Max Phase: Preclinical

Molecular Formula: C33H42N6O7

Molecular Weight: 634.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)Nc2cc(C(=O)NC(=N)N)ccc2OCCCN2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)cc1

Standard InChI:  InChI=1S/C33H42N6O7/c1-42-25-10-6-22(7-11-25)31(40)36-26-20-23(32(41)37-33(34)35)8-12-27(26)46-19-5-14-38-15-17-39(18-16-38)21-24-9-13-28(43-2)30(45-4)29(24)44-3/h6-13,20H,5,14-19,21H2,1-4H3,(H,36,40)(H4,34,35,37,41)

Standard InChI Key:  FPQJAKQEXYFLBN-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1829131

   N-(diaminomethylidene)-3-[(4-methoxybenzoyl)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: 634.73

Molecular Weight (Monoisotopic): 634.3115

AlogP: 3.18

#Rotatable Bonds: 14

Polar Surface Area: 160.70

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.73

CX Basic pKa: 7.45

CX LogP: 2.50

CX LogD: 2.09

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.12

Np Likeness Score: -1.01

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