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(E)-2-(4-Methylpiperazin-1-yl)-N-(2-(phenyldiazenyl)phenyl)-acetamide dihydrochloride

ID: ALA5197157

Chembl Id: CHEMBL5197157

Max Phase: Preclinical

Molecular Formula: C19H25Cl2N5O

Molecular Weight: 337.43

Associated Items:

Names and Identifiers

Canonical SMILES:  CN1CCN(CC(=O)Nc2ccccc2/N=N/c2ccccc2)CC1.Cl.Cl

Standard InChI:  InChI=1S/C19H23N5O.2ClH/c1-23-11-13-24(14-12-23)15-19(25)20-17-9-5-6-10-18(17)22-21-16-7-3-2-4-8-16;;/h2-10H,11-15H2,1H3,(H,20,25);2*1H/b22-21+;;

Standard InChI Key:  RSIWAQKLAWXDGD-ZPZFBZIMSA-N

Associated Targets(Human)

CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Cardiac atrium (3 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 337.43Molecular Weight (Monoisotopic): 337.1903AlogP: 3.29#Rotatable Bonds: 5
Polar Surface Area: 60.30Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 11.70CX Basic pKa: 7.20CX LogP: 3.36CX LogD: 3.14
Aromatic Rings: 2Heavy Atoms: 25QED Weighted: 0.85Np Likeness Score: -1.66

References

1. Riefolo F, Sortino R, Matera C, Claro E, Preda B, Vitiello S, Traserra S, Jiménez M, Gorostiza P..  (2021)  Rational Design of Photochromic Analogues of Tricyclic Drugs.,  64  (13.0): [PMID:34160229] [10.1021/acs.jmedchem.1c00504]

Source