ID: ALA2436624

Max Phase: Preclinical

Molecular Formula: C28H38FN5O2

Molecular Weight: 495.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2c(c1)CN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)CCC2

Standard InChI:  InChI=1S/C28H38FN5O2/c1-36-25-5-4-22-3-2-12-34(20-23(22)18-25)24-7-13-33(14-8-24)27(35)28(29)9-15-32(16-10-28)19-21-6-11-31-26(30)17-21/h4-6,11,17-18,24H,2-3,7-10,12-16,19-20H2,1H3,(H2,30,31)

Standard InChI Key:  PTPOPPWALKSUMU-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

Properties

Molecular Weight: 495.64

Molecular Weight (Monoisotopic): 495.3010

AlogP: 3.42

#Rotatable Bonds: 5

Polar Surface Area: 74.93

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.05

CX LogP: 2.10

CX LogD: -0.03

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.69

Np Likeness Score: -0.52

References

1. de Lera Ruiz M, Zheng J, Berlin MY, McCormick KD, Aslanian RG, West R, Hwa J, Lachowicz J, van Heek M..  (2013)  Bicyclic and tricyclic heterocycle derivatives as histamine H3 receptor antagonists for the treatment of obesity.,  23  (21): [PMID:24035485] [10.1016/j.bmcl.2013.08.013]

Source

Source(1):

• Scientific Literature