N-carbamimidoyl-3-(2-((E)-3-(diaminomethyleneamino)-2-methyl-3-oxoprop-1-enyl)-4-methylphenyl)-2-methylacrylamide

ID: ALA3897683

Chembl Id: CHEMBL3897683

PubChem CID: 10065980

Max Phase: Preclinical

Molecular Formula: C17H22N6O2

Molecular Weight: 342.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C(=C\c1cc(C)ccc1/C=C(\C)C(=O)NC(=N)N)C(=O)N=C(N)N

Standard InChI:  InChI=1S/C17H22N6O2/c1-9-4-5-12(7-10(2)14(24)22-16(18)19)13(6-9)8-11(3)15(25)23-17(20)21/h4-8H,1-3H3,(H4,18,19,22,24)(H4,20,21,23,25)/b10-7+,11-8+

Standard InChI Key:  UEWGFTFNXDMBAM-AMMQDNIMSA-N

Alternative Forms

1. Parent:

   

   ALA3897683

   (E)-N-(diaminomethylidene)-3-[2-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-4-methylphenyl]-2-methylprop-2-enamide

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: 342.40

Molecular Weight (Monoisotopic): 342.1804

AlogP: 0.61

#Rotatable Bonds: 4

Polar Surface Area: 160.44

Molecular Species: NEUTRAL

HBA: 3

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.52

CX Basic pKa: 6.96

CX LogP: 1.04

CX LogD: 0.90

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.31

Np Likeness Score: -0.11

References

1.  (2014)  NHE3-binding compounds and methods for inhibiting phosphate transport, 

2.  (2013)  Compounds and methods for inhibiting NHE-mediated antiport in the treatment of disorders associated with fluid retention or salt overload and gastrointestinal tract disorders, 

3.  (2016)  Nhe3-binding compounds and methods for inhibiting phosphate transport, 

Source

Source(1):

• Patent Bioactivity Data