ID: ALA5275767

Max Phase: Preclinical

Molecular Formula: C25H27NO3

Molecular Weight: 389.50

Representations

Canonical SMILES:  O=C(O)[C@@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCCC1

Standard InChI:  InChI=1S/C25H27NO3/c27-25(28)24(19-8-3-1-2-4-9-19)20-12-15-22(16-13-20)29-17-21-14-11-18-7-5-6-10-23(18)26-21/h5-7,10-16,19,24H,1-4,8-9,17H2,(H,27,28)/t24-/m1/s1

Standard InChI Key:  CMINOYFQBBLFJK-XMMPIXPASA-N

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

Properties

Molecular Weight: 389.50

Molecular Weight (Monoisotopic): 389.1991

AlogP: 5.95

#Rotatable Bonds: 6

Polar Surface Area: 59.42

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.20

CX Basic pKa: 3.10

CX LogP: 5.69

CX LogD: 2.93

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.53

Np Likeness Score: -0.51

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