ID: ALA440506

Max Phase: Preclinical

Molecular Formula: C21H21NO3

Molecular Weight: 335.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2c3c(c(=O)oc2c1)CN(CCc1ccccc1)CC3

Standard InChI:  InChI=1S/C21H21NO3/c1-24-16-7-8-18-17-10-12-22(11-9-15-5-3-2-4-6-15)14-19(17)21(23)25-20(18)13-16/h2-8,13H,9-12,14H2,1H3

Standard InChI Key:  IAWWLCSYFAOUES-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: 335.40

Molecular Weight (Monoisotopic): 335.1521

AlogP: 3.40

#Rotatable Bonds: 4

Polar Surface Area: 42.68

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.45

CX LogP: 3.29

CX LogD: 2.20

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.69

Np Likeness Score: -0.41

References

1. Unangst PC, Capiris T, Connor DT, Heffner TG, MacKenzie RG, Miller SR, Pugsley TA, Wise LD..  (1997)  Chromeno[3,4-c]pyridin-5-ones: selective human dopamine D4 receptor antagonists as potential antipsychotic agents.,  40  (17): [PMID:9276014] [10.1021/jm970170v]

2. Salehian F, Nadri H, Jalili-Baleh L, Youseftabar-Miri L, Abbas Bukhari SN, Foroumadi A, Tüylü Küçükkilinç T, Sharifzadeh M, Khoobi M..  (2021)  A review: Biologically active 3,4-heterocycle-fused coumarins.,  212  [PMID:33276991] [10.1016/j.ejmech.2020.113034]

Source

Source(1):

• Scientific Literature