ID: ALA509950

Max Phase: Preclinical

Molecular Formula: C19H17ClN2O3

Molecular Weight: 356.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)Oc2ccc(C#N)cc2[C@H](NC(=O)c2cccc(Cl)c2)[C@H]1O

Standard InChI:  InChI=1S/C19H17ClN2O3/c1-19(2)17(23)16(14-8-11(10-21)6-7-15(14)25-19)22-18(24)12-4-3-5-13(20)9-12/h3-9,16-17,23H,1-2H3,(H,22,24)/t16-,17+/m0/s1

Standard InChI Key:  NCSBMDAOMUEETK-DLBZAZTESA-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: 356.81

Molecular Weight (Monoisotopic): 356.0928

AlogP: 3.21

#Rotatable Bonds: 2

Polar Surface Area: 82.35

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.24

CX Basic pKa:

CX LogP: 3.03

CX LogD: 3.03

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.87

Np Likeness Score: -0.32

References

1. Zhang X, Qiu Y, Li X, Bhattacharjee S, Woods M, Kraft P, Lundeen SG, Sui Z..  (2009)  Discovery and structure-activity relationships of a novel series of benzopyran-based K(ATP) openers for urge urinary incontinence.,  17  (2): [PMID:19101153] [10.1016/j.bmc.2008.11.055]

Source

Source(1):

• Scientific Literature