ID: ALA5206088

Max Phase: Preclinical

Molecular Formula: C33H34FN3O4

Molecular Weight: 555.65

Representations

Canonical SMILES:  Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3cnc(C4CCCC4)[nH]3)oc12

Standard InChI:  InChI=1S/C33H34FN3O4/c1-18-12-22(34)13-19(2)29(18)40-27-11-10-21(33(3,4)39)14-23(27)25-17-37(5)32(38)24-15-28(41-30(24)25)26-16-35-31(36-26)20-8-6-7-9-20/h10-17,20,39H,6-9H2,1-5H3,(H,35,36)

Standard InChI Key:  QSRRNUBIKNVQHO-UHFFFAOYSA-N

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

Properties

Molecular Weight: 555.65

Molecular Weight (Monoisotopic): 555.2533

AlogP: 7.62

#Rotatable Bonds: 6

Polar Surface Area: 93.28

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.94

CX Basic pKa: 5.99

CX LogP: 5.80

CX LogD: 5.79

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.22

Np Likeness Score: -0.13

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