ID: ALA5204729

Max Phase: Preclinical

Molecular Formula: C25H28ClN5O5S

Molecular Weight: 546.05

Representations

Canonical SMILES:  CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(OCC(=O)N3CCOCC3)cc2)ncc1Cl

Standard InChI:  InChI=1S/C25H28ClN5O5S/c1-17(2)37(33,34)22-6-4-3-5-21(22)29-24-20(26)15-27-25(30-24)28-18-7-9-19(10-8-18)36-16-23(32)31-11-13-35-14-12-31/h3-10,15,17H,11-14,16H2,1-2H3,(H2,27,28,29,30)

Standard InChI Key:  ZTCIRVDZUKUQQI-UHFFFAOYSA-N

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

Properties

Molecular Weight: 546.05

Molecular Weight (Monoisotopic): 545.1500

AlogP: 4.04

#Rotatable Bonds: 9

Polar Surface Area: 122.75

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.58

CX Basic pKa: 2.81

CX LogP: 3.47

CX LogD: 3.47

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.41

Np Likeness Score: -1.86

References

1. Zheng X, Li X, Tian L, Wu B, Yu J, Wang C, Sun X, Ma X, Chen L, Li Y..  (2022)  Design, synthesis and activity evaluation of isopropylsulfonyl-substituted 2,4- diarylaminopyrimidine derivatives as FAK inhibitors for the potential treatment of pancreatic cancer.,  241  [PMID:35872546] [10.1016/j.ejmech.2022.114607]

Source

Source(1):

• Scientific Literature