(4-isopropylpiperazin-1-yl)(4-(morpholinomethyl)phenyl)methanone bis-maleate

ID: ALA3577955

Chembl Id: CHEMBL3577955

PubChem CID: 10042344

Max Phase: Preclinical

Molecular Formula: C23H33N3O6

Molecular Weight: 331.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)N1CCN(C(=O)c2ccc(CN3CCOCC3)cc2)CC1.O=C(O)/C=C\C(=O)O

Standard InChI:  InChI=1S/C19H29N3O2.C4H4O4/c1-16(2)21-7-9-22(10-8-21)19(23)18-5-3-17(4-6-18)15-20-11-13-24-14-12-20;5-3(6)1-2-4(7)8/h3-6,16H,7-15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-

Standard InChI Key:  PWDBREUBRYUEGC-BTJKTKAUSA-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: 331.46

Molecular Weight (Monoisotopic): 331.2260

AlogP: 1.68

#Rotatable Bonds: 4

Polar Surface Area: 36.02

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.48

CX LogP: 1.61

CX LogD: 1.24

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.84

Np Likeness Score: -1.78

References

1. Letavic MA, Aluisio L, Apodaca R, Bajpai M, Barbier AJ, Bonneville A, Bonaventure P, Carruthers NI, Dugovic C, Fraser IC, Kramer ML, Lord B, Lovenberg TW, Li LY, Ly KS, Mcallister H, Mani NS, Morton KL, Ndifor A, Nepomuceno SD, Pandit CR, Sands SB, Shah CR, Shelton JE, Snook SS, Swanson DM, Xiao W..  (2015)  Novel benzamide-based histamine h3 receptor antagonists: the identification of two candidates for clinical development.,  6  (4): [PMID:25893048] [10.1021/ml5005156]

Source

Source(1):

• Scientific Literature