ID: ALA5193196

Max Phase: Preclinical

Molecular Formula: C22H20FN5O4

Molecular Weight: 437.43

Representations

Canonical SMILES:  CNC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C)c3)c2F)c2cc(O)ccn12

Standard InChI:  InChI=1S/C22H20FN5O4/c1-24-22(32)19-8-16(18-7-14(30)3-4-28(18)19)21(31)26-17-6-12(11-29)5-15(20(17)23)13-9-25-27(2)10-13/h3-10,29-30H,11H2,1-2H3,(H,24,32)(H,26,31)

Standard InChI Key:  IBTJSQMTRVRKCB-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: 437.43

Molecular Weight (Monoisotopic): 437.1499

AlogP: 2.29

#Rotatable Bonds: 5

Polar Surface Area: 120.89

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.42

CX Basic pKa: 1.77

CX LogP: 0.84

CX LogD: 0.80

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.38

Np Likeness Score: -0.93

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