2-chloro-N-(2-(4-(3-cyano-6-isopropyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl)phenoxy)ethyl)acetamide

ID: ALA5285505

Chembl Id: CHEMBL5285505

Max Phase: Preclinical

Molecular Formula: C20H20ClN5O3

Molecular Weight: 413.87

Names and Identifiers

Canonical SMILES:  CC(C)c1c(-c2ccc(OCCNC(=O)CCl)cc2)[nH]c2c(C#N)cnn2c1=O

Standard InChI:  InChI=1S/C20H20ClN5O3/c1-12(2)17-18(25-19-14(10-22)11-24-26(19)20(17)28)13-3-5-15(6-4-13)29-8-7-23-16(27)9-21/h3-6,11-12,25H,7-9H2,1-2H3,(H,23,27)

Standard InChI Key:  AMVDOFFKSJJORQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5285505

   ---

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: 413.87

Molecular Weight (Monoisotopic): 413.1255

AlogP: 2.42

#Rotatable Bonds: 7

Polar Surface Area: 112.28

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.63

CX Basic pKa: ┄

CX LogP: 1.79

CX LogD: 1.79

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.46

Np Likeness Score: -1.25

References

1. Fu YD, Huang MJ, Guo JW, You YZ, Liu HM, Huang LH, Yu B..  (2020)  Targeting histone demethylase KDM5B for cancer treatment.,  208  [PMID:32883639] [10.1016/j.ejmech.2020.112760]

2. Yang GJ, Wu J, Miao L, Zhu MH, Zhou QJ, Lu XJ, Lu JF, Leung CH, Ma DL, Chen J..  (2021)  Pharmacological inhibition of KDM5A for cancer treatment.,  226  [PMID:34555614] [10.1016/j.ejmech.2021.113855]

Source

Source(1):

• Scientific Literature