ID: ALA517878

Max Phase: Preclinical

Molecular Formula: C19H18ClN3O2

Molecular Weight: 355.83

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)Oc2ccncc2[C@@H](n2nccc2-c2ccc(Cl)cc2)[C@@H]1O

Standard InChI:  InChI=1S/C19H18ClN3O2/c1-19(2)18(24)17(14-11-21-9-8-16(14)25-19)23-15(7-10-22-23)12-3-5-13(20)6-4-12/h3-11,17-18,24H,1-2H3/t17-,18+/m1/s1

Standard InChI Key:  IXZUJHOFVXCRRK-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: 355.83

Molecular Weight (Monoisotopic): 355.1088

AlogP: 3.72

#Rotatable Bonds: 2

Polar Surface Area: 60.17

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.09

CX Basic pKa: 6.38

CX LogP: 2.88

CX LogD: 2.84

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.76

Np Likeness Score: -0.16

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