ID: ALA2436633

Max Phase: Preclinical

Molecular Formula: C31H36FN5O

Molecular Weight: 513.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccccc5-c5ccccc5C4)CC3)CC2)ccn1

Standard InChI:  InChI=1S/C31H36FN5O/c32-31(12-17-35(18-13-31)20-23-9-14-34-29(33)19-23)30(38)36-15-10-26(11-16-36)37-21-24-5-1-3-7-27(24)28-8-4-2-6-25(28)22-37/h1-9,14,19,26H,10-13,15-18,20-22H2,(H2,33,34)

Standard InChI Key:  NEPGOHXZJPYLLQ-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: 513.66

Molecular Weight (Monoisotopic): 513.2904

AlogP: 4.64

#Rotatable Bonds: 4

Polar Surface Area: 65.70

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.17

CX LogP: 3.17

CX LogD: 2.00

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.55

Np Likeness Score: -0.44

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