ID: ALA4584299

Max Phase: Preclinical

Molecular Formula: C21H18ClN3O3

Molecular Weight: 395.85

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOC(=O)Cn1cc(-c2nc3ccccc3nc2Cl)c2cc(OC)ccc21

Standard InChI:  InChI=1S/C21H18ClN3O3/c1-3-28-19(26)12-25-11-15(14-10-13(27-2)8-9-18(14)25)20-21(22)24-17-7-5-4-6-16(17)23-20/h4-11H,3,12H2,1-2H3

Standard InChI Key:  BTTMBJUVQUXNAF-UHFFFAOYSA-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: 395.85

Molecular Weight (Monoisotopic): 395.1037

AlogP: 4.48

#Rotatable Bonds: 5

Polar Surface Area: 66.24

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.14

CX LogP: 4.30

CX LogD: 4.30

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.47

Np Likeness Score: -1.05

References

1. Sunke R, Bankala R, Thirupataiah B, Ramarao EVVS, Kumar JS, Doss HM, Medishetti R, Kulkarni P, Kapavarapu RK, Rasool M, Mudgal J, Mathew JE, Shenoy GG, Parsa KVL, Pal M..  (2019)  InCl₃ mediated heteroarylation of indoles and their derivatization via CH activation strategy: Discovery of 2-(1H-indol-3-yl)-quinoxaline derivatives as a new class of PDE4B selective inhibitors for arthritis and/or multiple sclerosis.,  174  [PMID:31035240] [10.1016/j.ejmech.2019.04.020]

Source

Source(1):

• Scientific Literature