ID: ALA3127665

Max Phase: Preclinical

Molecular Formula: C22H26N6O

Molecular Weight: 390.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2c(c1)N(C1CCN(c3ccc(-c4cnn(C)c4)nn3)CC1)CC2

Standard InChI:  InChI=1S/C22H26N6O/c1-26-15-17(14-23-26)20-5-6-22(25-24-20)27-10-8-18(9-11-27)28-12-7-16-3-4-19(29-2)13-21(16)28/h3-6,13-15,18H,7-12H2,1-2H3

Standard InChI Key:  RBWWUKNHEWKRGE-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: 390.49

Molecular Weight (Monoisotopic): 390.2168

AlogP: 2.92

#Rotatable Bonds: 4

Polar Surface Area: 59.31

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.74

CX LogP: 2.74

CX LogD: 2.74

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.68

Np Likeness Score: -1.86

References

1. Yang SM, Tang Y, Rano T, Lu H, Kuo GH, Gaul MD, Li Y, Ho G, Lang W, Conway JG, Liang Y, Lenhard JM, Demarest KT, Murray WV..  (2014)  4-Bicyclic heteroaryl-piperidine derivatives as potent, orally bioavailable stearoyl-CoA desaturase-1 (SCD1) inhibitors: part 2. Pyridazine-based analogs.,  24  (5): [PMID:24405703] [10.1016/j.bmcl.2013.12.075]

Source

Source(1):

• Scientific Literature