ID: ALA516976

Max Phase: Preclinical

Molecular Formula: C20H19ClN2O2

Molecular Weight: 354.84

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)Oc2ccc(Cl)cc2[C@@H](n2ccnc2-c2ccccc2)[C@@H]1O

Standard InChI:  InChI=1S/C20H19ClN2O2/c1-20(2)18(24)17(15-12-14(21)8-9-16(15)25-20)23-11-10-22-19(23)13-6-4-3-5-7-13/h3-12,17-18,24H,1-2H3/t17-,18+/m1/s1

Standard InChI Key:  YUWHIPMHJROMKH-MSOLQXFVSA-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: 354.84

Molecular Weight (Monoisotopic): 354.1135

AlogP: 4.32

#Rotatable Bonds: 2

Polar Surface Area: 47.28

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.18

CX Basic pKa: 5.76

CX LogP: 4.23

CX LogD: 4.22

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.74

Np Likeness Score: -0.09

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