ID: ALA3120696

Max Phase: Preclinical

Molecular Formula: C29H31FN2O4

Molecular Weight: 490.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)ccc2c3c(c(=O)oc12)CCC3

Standard InChI:  InChI=1S/C29H31FN2O4/c1-18-25(10-9-22-21-5-4-6-23(21)29(33)35-28(18)22)34-16-3-2-13-32-14-11-19(12-15-32)27-24-8-7-20(30)17-26(24)36-31-27/h7-10,17,19H,2-6,11-16H2,1H3

Standard InChI Key:  MOCKMRLKGXHIFJ-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: 490.58

Molecular Weight (Monoisotopic): 490.2268

AlogP: 5.91

#Rotatable Bonds: 7

Polar Surface Area: 68.71

Molecular Species: BASE

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.15

CX LogP: 5.34

CX LogD: 3.58

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.24

Np Likeness Score: -1.04

References

1. Chen Y, Lan Y, Wang S, Zhang H, Xu X, Liu X, Yu M, Liu BF, Zhang G..  (2014)  Synthesis and evaluation of new coumarin derivatives as potential atypical antipsychotics.,  74  [PMID:24487191] [10.1016/j.ejmech.2014.01.012]

Source

Source(1):

• Scientific Literature