ID: ALA53252

Max Phase: Preclinical

Molecular Formula: C29H36O8

Molecular Weight: 512.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCc1c(OCCCCCCOc2cc3c(cc2C(C)=O)CCC(C(=O)O)O3)ccc(C(C)=O)c1O

Standard InChI:  InChI=1S/C29H36O8/c1-4-9-22-24(13-11-21(18(2)30)28(22)32)35-14-7-5-6-8-15-36-27-17-26-20(16-23(27)19(3)31)10-12-25(37-26)29(33)34/h11,13,16-17,25,32H,4-10,12,14-15H2,1-3H3,(H,33,34)

Standard InChI Key:  WJVCTWDPIDDNBR-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: 512.60

Molecular Weight (Monoisotopic): 512.2410

AlogP: 5.55

#Rotatable Bonds: 14

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: 3.21

CX Basic pKa:

CX LogP: 5.81

CX LogD: 2.36

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.25

Np Likeness Score: 0.35

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