ID: ALA5278957

Max Phase: Preclinical

Molecular Formula: C17H22BrN3O

Molecular Weight: 364.29

Representations

Canonical SMILES:  CC(C)N1C[C@H](C)[C@H](NC(=O)c2cc3ccc(Br)cc3[nH]2)C1

Standard InChI:  InChI=1S/C17H22BrN3O/c1-10(2)21-8-11(3)16(9-21)20-17(22)15-6-12-4-5-13(18)7-14(12)19-15/h4-7,10-11,16,19H,8-9H2,1-3H3,(H,20,22)/t11-,16+/m0/s1

Standard InChI Key:  LOSOPIVYJSAUGK-MEDUHNTESA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 364.29

Molecular Weight (Monoisotopic): 363.0946

AlogP: 3.39

#Rotatable Bonds: 3

Polar Surface Area: 48.13

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.94

CX Basic pKa: 8.83

CX LogP: 3.05

CX LogD: 1.61

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.88

Np Likeness Score: -0.81

References

1. Giorgioni G, Del Bello F, Pavletić P, Quaglia W, Botticelli L, Cifani C, Micioni Di Bonaventura E, Micioni Di Bonaventura MV, Piergentili A..  (2021)  Recent findings leading to the discovery of selective dopamine D₄ receptor ligands for the treatment of widespread diseases.,  212  [PMID:33422983] [10.1016/j.ejmech.2020.113141]

Source

Source(1):

• Scientific Literature