ID: ALA5208356

Max Phase: Preclinical

Molecular Formula: C28H28FN5O5

Molecular Weight: 533.56

Representations

Canonical SMILES:  CC(=O)c1cc(C(=O)Nc2cc(C(C)O)cc(-c3cnn(C4CC4)c3)c2F)c2cc(OC(=O)N(C)C)ccn12

Standard InChI:  InChI=1S/C28H28FN5O5/c1-15(35)17-9-21(18-13-30-34(14-18)19-5-6-19)26(29)23(10-17)31-27(37)22-12-24(16(2)36)33-8-7-20(11-25(22)33)39-28(38)32(3)4/h7-15,19,35H,5-6H2,1-4H3,(H,31,37)

Standard InChI Key:  QWDFQURJNVFZTL-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: 533.56

Molecular Weight (Monoisotopic): 533.2074

AlogP: 4.85

#Rotatable Bonds: 7

Polar Surface Area: 118.17

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.71

CX Basic pKa: 1.67

CX LogP: 2.23

CX LogD: 2.23

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.33

Np Likeness Score: -0.89

References

1. Xiang Q, Wang C, Wu T, Zhang C, Hu Q, Luo G, Hu J, Zhuang X, Zou L, Shen H, Wu X, Zhang Y, Kong X, Liu J, Xu Y..  (2022)  Design, Synthesis, and Biological Evaluation of 1-(Indolizin-3-yl)ethan-1-ones as CBP Bromodomain Inhibitors for the Treatment of Prostate Cancer.,  65  (1.0): [PMID:34962793] [10.1021/acs.jmedchem.1c01864]

Source

Source(1):

• Scientific Literature