N-(3-((5-iodo-2-((2-methoxy-4-(4-methylpiperazin-1-yl)phenyl)amino)pyrimidin-4-yl)oxy)phenyl)butyramide

ID: ALA5202966

PubChem CID: 168292735

Max Phase: Preclinical

Molecular Formula: C26H31IN6O3

Molecular Weight: 602.48

Names and Identifiers

Canonical SMILES:  CCCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2I)c1

Standard InChI:  InChI=1S/C26H31IN6O3/c1-4-6-24(34)29-18-7-5-8-20(15-18)36-25-21(27)17-28-26(31-25)30-22-10-9-19(16-23(22)35-3)33-13-11-32(2)12-14-33/h5,7-10,15-17H,4,6,11-14H2,1-3H3,(H,29,34)(H,28,30,31)

Standard InChI Key:  BPYKQTHTQTXEMN-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5202966

   ---

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: 602.48

Molecular Weight (Monoisotopic): 602.1502

AlogP: 5.12

#Rotatable Bonds: 9

Polar Surface Area: 91.85

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.37

CX Basic pKa: 7.84

CX LogP: 5.37

CX LogD: 4.79

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.33

Np Likeness Score: -1.66

References

1. Faisal M, Kim JH, Yoo KH, Roh EJ, Hong SS, Lee SH..  (2021)  Development and Therapeutic Potential of NUAKs Inhibitors.,  64  (1.0): [PMID:33356242] [10.1021/acs.jmedchem.0c00533]

Source

Source(1):

• Scientific Literature