(S)-4-(2-(2-(2-(dimethylamino)ethoxy)ethylamino)-8-(1-hydroxypropan-2-ylamino)quinazolin-6-yl)-5-ethyl-2-fluorophenol

ID: ALA5094089

Chembl Id: CHEMBL5094089

PubChem CID: 166632168

Max Phase: Preclinical

Molecular Formula: C25H34FN5O3

Molecular Weight: 471.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1cc(O)c(F)cc1-c1cc(N[C@@H](C)CO)c2nc(NCCOCCN(C)C)ncc2c1

Standard InChI:  InChI=1S/C25H34FN5O3/c1-5-17-12-23(33)21(26)13-20(17)18-10-19-14-28-25(27-6-8-34-9-7-31(3)4)30-24(19)22(11-18)29-16(2)15-32/h10-14,16,29,32-33H,5-9,15H2,1-4H3,(H,27,28,30)/t16-/m0/s1

Standard InChI Key:  XXYVYULKAZLNBS-INIZCTEOSA-N

Alternative Forms

1. Parent:

   

   ALA5094089

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 471.58

Molecular Weight (Monoisotopic): 471.2646

AlogP: 3.49

#Rotatable Bonds: 12

Polar Surface Area: 102.77

Molecular Species: BASE

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.29

CX Basic pKa: 9.00

CX LogP: 2.34

CX LogD: 1.73

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.30

Np Likeness Score: -0.75

References

1. Wellaway CR, Baldwin IR, Bamborough P, Barker D, Bartholomew MA, Chung CW, Dümpelfeld B, Evans JP, Fazakerley NJ, Homes P, Keeling SP, Lewell XQ, McNab FW, Morley J, Needham D, Neu M, van Oosterhout AJM, Pal A, Reinhard FBM, Rianjongdee F, Robertson CM, Rowland P, Shah RR, Sherriff EB, Sloan LA, Teague S, Thomas DA, Wellaway N, Wojno-Picon J, Woolven JM, Coe DM..  (2022)  Investigation of Janus Kinase (JAK) Inhibitors for Lung Delivery and the Importance of Aldehyde Oxidase Metabolism.,  65  (1.0): [PMID:34928601] [10.1021/acs.jmedchem.1c01765]

Source

Source(1):

• Scientific Literature