ID: ALA460738

Max Phase: Preclinical

Molecular Formula: C19H19N3O2

Molecular Weight: 321.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)Oc2ccncc2[C@@H](n2ccnc2-c2ccccc2)[C@@H]1O

Standard InChI:  InChI=1S/C19H19N3O2/c1-19(2)17(23)16(14-12-20-9-8-15(14)24-19)22-11-10-21-18(22)13-6-4-3-5-7-13/h3-12,16-17,23H,1-2H3/t16-,17+/m1/s1

Standard InChI Key:  IGAICZSUCVETOD-SJORKVTESA-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: 321.38

Molecular Weight (Monoisotopic): 321.1477

AlogP: 3.07

#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: 13.14

CX Basic pKa: 6.53

CX LogP: 2.41

CX LogD: 2.36

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.79

Np Likeness Score: 0.27

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