N-(4-(2,4-difluorophenoxy)-3-(2-(4-(2-hydroxyethoxy)-3,5-dimethylphenyl)-5-methyl-4-oxo-4,5-dihydrofuro[3,2-c]pyridin-7-yl)phenyl)ethanesulfonamide

ID: ALA5200542

Chembl Id: CHEMBL5200542

PubChem CID: 168292101

Max Phase: Preclinical

Molecular Formula: C32H30F2N2O7S

Molecular Weight: 624.66

Names and Identifiers

Canonical SMILES:  CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cc(-c4cc(C)c(OCCO)c(C)c4)oc23)c1

Standard InChI:  InChI=1S/C32H30F2N2O7S/c1-5-44(39,40)35-22-7-9-27(42-28-8-6-21(33)14-26(28)34)23(15-22)25-17-36(4)32(38)24-16-29(43-31(24)25)20-12-18(2)30(19(3)13-20)41-11-10-37/h6-9,12-17,35,37H,5,10-11H2,1-4H3

Standard InChI Key:  NTRTUSHHLLPBQN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5200542

   ---

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: 624.66

Molecular Weight (Monoisotopic): 624.1742

AlogP: 6.29

#Rotatable Bonds: 10

Polar Surface Area: 120.00

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.29

CX Basic pKa:

CX LogP: 4.46

CX LogD: 4.45

Aromatic Rings: 5

Heavy Atoms: 44

QED Weighted: 0.19

Np Likeness Score: -0.73

References

1. Li J, Zhang C, Xu H, Wang C, Dong R, Shen H, Zhuang X, Chen X, Li Q, Lu J, Zhang M, Wu X, Loomes KM, Zhou Y, Zhang Y, Liu J, Xu Y..  (2022)  Structure-Based Discovery and Optimization of Furo[3,2-c]pyridin-4(5H)-one Derivatives as Potent and Second Bromodomain (BD2)-Selective Bromo and Extra Terminal Domain (BET) Inhibitors.,  65  (7.0): [PMID:35333526] [10.1021/acs.jmedchem.2c00100]

Source

Source(1):

• Scientific Literature