(R)-N-(1-(7-(3,4-dimethoxyphenyl)-2,6-dimethylpyrrolo[1,2-b]pyridazin-4-yl)pyrrolidin-3-yl)acetamide

ID: ALA5278618

Chembl Id: CHEMBL5278618

Max Phase: Preclinical

Molecular Formula: C23H28N4O3

Molecular Weight: 408.50

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2c(C)cc3c(N4CC[C@@H](NC(C)=O)C4)cc(C)nn23)cc1OC

Standard InChI:  InChI=1S/C23H28N4O3/c1-14-10-20-19(26-9-8-18(13-26)24-16(3)28)11-15(2)25-27(20)23(14)17-6-7-21(29-4)22(12-17)30-5/h6-7,10-12,18H,8-9,13H2,1-5H3,(H,24,28)/t18-/m1/s1

Standard InChI Key:  VTWJHFRMXJOJEE-GOSISDBHSA-N

Alternative Forms

1. Parent:

   

   ALA5278618

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 408.50

Molecular Weight (Monoisotopic): 408.2161

AlogP: 3.35

#Rotatable Bonds: 5

Polar Surface Area: 68.10

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.86

CX LogP: 2.48

CX LogD: 2.48

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.70

Np Likeness Score: -1.11

References

1. Skácel J, Slusher BS, Tsukamoto T..  (2021)  Small Molecule Inhibitors Targeting Biosynthesis of Ceramide, the Central Hub of the Sphingolipid Network.,  64  (1.0): [PMID:33395289] [10.1021/acs.jmedchem.0c01664]

Source

Source(1):

• Scientific Literature