3-Acetyl-7-amino-N-(3-(1-cyclopropyl-1H-pyrazol-4-yl)-2-fluoro-5-(1-hydroxyethyl)phenyl)indolizine-1-carboxamide

ID: ALA5204688

Chembl Id: CHEMBL5204688

PubChem CID: 168297539

Max Phase: Preclinical

Molecular Formula: C25H24FN5O3

Molecular Weight: 461.50

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H24FN5O3/c1-13(32)15-7-19(16-11-28-31(12-16)18-3-4-18)24(26)21(8-15)29-25(34)20-10-22(14(2)33)30-6-5-17(27)9-23(20)30/h5-13,18,32H,3-4,27H2,1-2H3,(H,29,34)

Standard InChI Key:  BDKRMQHCPCDYHE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5204688

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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: 461.50

Molecular Weight (Monoisotopic): 461.1863

AlogP: 4.37

#Rotatable Bonds: 6

Polar Surface Area: 114.65

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.85

CX Basic pKa: 1.67

CX LogP: 1.68

CX LogD: 1.68

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.37

Np Likeness Score: -0.84

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