2-(6-(4-(3-methyl-2-(5-(pyridin-2-ylmethoxy)pyridin-2-yl)butan-2-yl)phenyl)pyridazin-3-yl)propan-2-ol

ID: ALA3586208

Cas Number: 954104-50-8

PubChem CID: 24758849

Max Phase: Preclinical

Molecular Formula: C29H32N4O2

Molecular Weight: 468.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C(C)(c1ccc(-c2ccc(C(C)(C)O)nn2)cc1)c1ccc(OCc2ccccn2)cn1

Standard InChI:  InChI=1S/C29H32N4O2/c1-20(2)29(5,27-15-13-24(18-31-27)35-19-23-8-6-7-17-30-23)22-11-9-21(10-12-22)25-14-16-26(33-32-25)28(3,4)34/h6-18,20,34H,19H2,1-5H3

Standard InChI Key:  CXGCXASRQWJMND-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3586208

   3-Pyridazinemethanol, 6-[4-[1,2-dimethyl-1-[5-(2-pyridinylmethoxy)-2-pyridinyl]propyl]phenyl]-alpha,alpha-dimethyl-

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: 468.60

Molecular Weight (Monoisotopic): 468.2525

AlogP: 5.70

#Rotatable Bonds: 8

Polar Surface Area: 81.02

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.78

CX Basic pKa: 4.21

CX LogP: 5.13

CX LogD: 5.13

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.36

Np Likeness Score: -1.04

References

1. Pettersen D, Davidsson Ö, Whatling C..  (2015)  Recent advances for FLAP inhibitors.,  25  (13): [PMID:26004579] [10.1016/j.bmcl.2015.04.090]

Source

Source(1):

• Scientific Literature