ID: ALA417028

Max Phase: Preclinical

Molecular Formula: C30H38O8

Molecular Weight: 526.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCc1c(OCCCCCOc2cc3c(cc2C(C)=O)CCC(CCC(=O)O)O3)ccc(C(C)=O)c1O

Standard InChI:  InChI=1S/C30H38O8/c1-4-8-24-26(13-12-23(19(2)31)30(24)35)36-15-6-5-7-16-37-28-18-27-21(17-25(28)20(3)32)9-10-22(38-27)11-14-29(33)34/h12-13,17-18,22,35H,4-11,14-16H2,1-3H3,(H,33,34)

Standard InChI Key:  NHCUBRADMOEPRN-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: 526.63

Molecular Weight (Monoisotopic): 526.2567

AlogP: 5.94

#Rotatable Bonds: 15

Polar Surface Area: 119.36

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.67

CX Basic pKa:

CX LogP: 5.74

CX LogD: 2.41

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.22

Np Likeness Score: 0.46

References

1. Cohen N, Weber G, Banner BL, Lopresti RJ, Schaer B, Focella A, Zenchoff GB, Chiu AM, Todaro L, O'Donnell M..  (1989)  3,4-Dihydro-2H-1-benzopyran-2-carboxylic acids and related compounds as leukotriene antagonists.,  32  (8): [PMID:2547071] [10.1021/jm00128a028]

Source

Source(1):

• Scientific Literature