ID: ALA4868568

Max Phase: Phase

Molecular Formula: C21H22F3N5O4

Molecular Weight: 465.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)C1=C(NN2CCN(CC(F)(F)F)CC2)O/C(=C\c2c[nH]c3ncccc23)C1=O

Standard InChI:  InChI=1S/C21H22F3N5O4/c1-2-32-20(31)16-17(30)15(10-13-11-26-18-14(13)4-3-5-25-18)33-19(16)27-29-8-6-28(7-9-29)12-21(22,23)24/h3-5,10-11,27H,2,6-9,12H2,1H3,(H,25,26)/b15-10-

Standard InChI Key:  DNTVXDZWVOVLOD-GDNBJRDFSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 465.43

Molecular Weight (Monoisotopic): 465.1624

AlogP: 1.96

#Rotatable Bonds: 6

Polar Surface Area: 99.79

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.25

CX LogP: 2.21

CX LogD: 2.21

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.38

Np Likeness Score: -1.11

References

1. Irie T, Asami T, Sawa A, Uno Y, Taniyama C, Funakoshi Y, Masai H, Sawa M..  (2021)  Discovery of AS-0141, a Potent and Selective Inhibitor of CDC7 Kinase for the Treatment of Solid Cancers.,  64  (19.0): [PMID:34607435] [10.1021/acs.jmedchem.1c01319]

2. International Nonproprietary Names for Pharmaceutical Substances (INN), 

Source

Source(2):

• Scientific Literature
• International Nonproprietary Names