7-{Benzyl[2-(diethylamino)ethyl]amino}-2-oxo-2H-chromene-3-carboximidamide Dihydrochloride

ID: ALA3577294

Chembl Id: CHEMBL3577294

PubChem CID: 122177617

Max Phase: Preclinical

Molecular Formula: C23H29ClN4O2

Molecular Weight: 392.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)CCN(Cc1ccccc1)c1ccc2cc(C(=N)N)c(=O)oc2c1.Cl

Standard InChI:  InChI=1S/C23H28N4O2.ClH/c1-3-26(4-2)12-13-27(16-17-8-6-5-7-9-17)19-11-10-18-14-20(22(24)25)23(28)29-21(18)15-19;/h5-11,14-15H,3-4,12-13,16H2,1-2H3,(H3,24,25);1H

Standard InChI Key:  RFTLIHJJNRCDKF-UHFFFAOYSA-N

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: 392.50

Molecular Weight (Monoisotopic): 392.2212

AlogP: 3.43

#Rotatable Bonds: 9

Polar Surface Area: 86.56

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.48

CX LogP: 3.20

CX LogD: 0.02

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.33

Np Likeness Score: -0.71

References

1. Buta A, Maximyuk O, Kovalskyy D, Sukach V, Vovk M, Ievglevskyi O, Isaeva E, Isaev D, Savotchenko A, Krishtal O..  (2015)  Novel Potent Orthosteric Antagonist of ASIC1a Prevents NMDAR-Dependent LTP Induction.,  58  (11): [PMID:25974655] [10.1021/jm5017329]

Source

Source(1):

• Scientific Literature