ID: ALA4848137

Max Phase: Preclinical

Molecular Formula: C21H21ClN2O3

Molecular Weight: 384.86

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc2c(cc1OC)[C@H](Cc1c[nH]c3c(Cl)cccc13)N(C=O)CC2

Standard InChI:  InChI=1S/C21H21ClN2O3/c1-26-19-9-13-6-7-24(12-25)18(16(13)10-20(19)27-2)8-14-11-23-21-15(14)4-3-5-17(21)22/h3-5,9-12,18,23H,6-8H2,1-2H3/t18-/m0/s1

Standard InChI Key:  FTUNSSCAXJNFIZ-SFHVURJKSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 384.86

Molecular Weight (Monoisotopic): 384.1241

AlogP: 4.14

#Rotatable Bonds: 5

Polar Surface Area: 54.56

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.59

CX LogD: 3.59

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.67

Np Likeness Score: 0.39

References

1. Zhang R, Li H, Zhang X, Li J, Su H, Lu Q, Dong G, Dou H, Fan C, Gu Z, Mu Q, Tang W, Xu Y, Liu H..  (2021)  Design, synthesis, and biological evaluation of tetrahydroisoquinolines derivatives as novel, selective PDE4 inhibitors for antipsoriasis treatment.,  211  [PMID:33218684] [10.1016/j.ejmech.2020.113004]

Source

Source(1):

• Scientific Literature