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

ID: ALA5284450

Chembl Id: CHEMBL5284450

Max Phase: Preclinical

Molecular Formula: C28H30N4O4

Molecular Weight: 486.57

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2c(C)cc3c(N4CC[C@@H](NC(=O)Oc5ccccc5)C4)cc(C)nn23)cc1OC

Standard InChI:  InChI=1S/C28H30N4O4/c1-18-14-24-23(31-13-12-21(17-31)29-28(33)36-22-8-6-5-7-9-22)15-19(2)30-32(24)27(18)20-10-11-25(34-3)26(16-20)35-4/h5-11,14-16,21H,12-13,17H2,1-4H3,(H,29,33)/t21-/m1/s1

Standard InChI Key:  YCBRQMADJFMOSM-OAQYLSRUSA-N

Alternative Forms

1. Parent:

   

   ALA5284450

   ---

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: 486.57

Molecular Weight (Monoisotopic): 486.2267

AlogP: 5.00

#Rotatable Bonds: 6

Polar Surface Area: 77.33

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.86

CX LogP: 4.76

CX LogD: 4.75

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.41

Np Likeness Score: -1.15

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