ID: ALA4745420

Max Phase: Preclinical

Molecular Formula: C22H24ClN3O3

Molecular Weight: 413.91

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(Cc1ccc(OCCCn2c3c(c4cccc(Cl)c42)CCNC3)cc1)NO

Standard InChI:  InChI=1S/C22H24ClN3O3/c23-19-4-1-3-18-17-9-10-24-14-20(17)26(22(18)19)11-2-12-29-16-7-5-15(6-8-16)13-21(27)25-28/h1,3-8,24,28H,2,9-14H2,(H,25,27)

Standard InChI Key:  LVBRBYYFSGTCAR-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: 413.91

Molecular Weight (Monoisotopic): 413.1506

AlogP: 3.46

#Rotatable Bonds: 7

Polar Surface Area: 75.52

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.63

CX Basic pKa: 9.25

CX LogP: 2.30

CX LogD: 1.35

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.31

Np Likeness Score: -0.77

References

1. Li Z,Tu J,Han G,Liu N,Sheng C.  (2021)  Novel Carboline Fungal Histone Deacetylase (HDAC) Inhibitors for Combinational Treatment of Azole-Resistant Candidiasis.,  64  (2.0): [PMID:33356256] [10.1021/acs.jmedchem.0c01763]

2. Wang J, Gong F, Liang T, Xie Z, Yang Y, Cao C, Gao J, Lu T, Chen X..  (2021)  A review of synthetic bioactive tetrahydro-β-carbolines: A medicinal chemistry perspective.,  225  [PMID:34479038] [10.1016/j.ejmech.2021.113815]

Source

Source(1):

• Scientific Literature