2-(6-(6-(2-(4-(5-methoxypyridin-3-yl)phenyl)-3-methylbutan-2-yl)pyridin-3-yl)pyridazin-3-yl)propan-2-ol

ID: ALA5278870

Chembl Id: CHEMBL5278870

Max Phase: Preclinical

Molecular Formula: C29H32N4O2

Molecular Weight: 468.60

Names and Identifiers

Canonical SMILES:  COc1cncc(-c2ccc(C(C)(c3ccc(-c4ccc(C(C)(C)O)nn4)cn3)C(C)C)cc2)c1

Standard InChI:  InChI=1S/C29H32N4O2/c1-19(2)29(5,23-10-7-20(8-11-23)22-15-24(35-6)18-30-16-22)27-13-9-21(17-31-27)25-12-14-26(33-32-25)28(3,4)34/h7-19,34H,1-6H3

Standard InChI Key:  UWHPXXQTCNXVAA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5278870

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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

Calculated Properties

Molecular Weight: 468.60

Molecular Weight (Monoisotopic): 468.2525

AlogP: 5.80

#Rotatable Bonds: 7

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: 13.77

CX Basic pKa: 4.48

CX LogP: 4.98

CX LogD: 4.97

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.37

Np Likeness Score: -0.66

References

1. Gür ZT, Çalışkan B, Banoglu E..  (2018)  Drug discovery approaches targeting 5-lipoxygenase-activating protein (FLAP) for inhibition of cellular leukotriene biosynthesis.,  153  [PMID:28784429] [10.1016/j.ejmech.2017.07.019]

Source

Source(1):

• Scientific Literature