ID: ALA5205974

Max Phase: Preclinical

Molecular Formula: C23H19FN4O5

Molecular Weight: 450.43

Representations

Canonical SMILES:  COc1ccn2c(C(C)=O)cc(C(=O)Nc3cc(C(=O)O)cc(-c4cnn(C)c4)c3F)c2c1

Standard InChI:  InChI=1S/C23H19FN4O5/c1-12(29)19-9-17(20-8-15(33-3)4-5-28(19)20)22(30)26-18-7-13(23(31)32)6-16(21(18)24)14-10-25-27(2)11-14/h4-11H,1-3H3,(H,26,30)(H,31,32)

Standard InChI Key:  MQCYEERDINJMKD-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: 450.43

Molecular Weight (Monoisotopic): 450.1339

AlogP: 3.64

#Rotatable Bonds: 6

Polar Surface Area: 114.93

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.01

CX Basic pKa: 1.76

CX LogP: 1.90

CX LogD: -1.26

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.43

Np Likeness Score: -1.24

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