ID: ALA5198068

Max Phase: Preclinical

Molecular Formula: C33H43ClN8O6S

Molecular Weight: 715.28

Representations

Canonical SMILES:  CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(NC(=O)CN3CCC(C(=O)NCCCCCC(=O)NO)CC3)cc2)ncc1Cl

Standard InChI:  InChI=1S/C33H43ClN8O6S/c1-22(2)49(47,48)28-9-6-5-8-27(28)39-31-26(34)20-36-33(40-31)38-25-13-11-24(12-14-25)37-30(44)21-42-18-15-23(16-19-42)32(45)35-17-7-3-4-10-29(43)41-46/h5-6,8-9,11-14,20,22-23,46H,3-4,7,10,15-19,21H2,1-2H3,(H,35,45)(H,37,44)(H,41,43)(H2,36,38,39,40)

Standard InChI Key:  AEGBJPJIOOWZNM-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: 715.28

Molecular Weight (Monoisotopic): 714.2715

AlogP: 4.63

#Rotatable Bonds: 16

Polar Surface Area: 194.75

Molecular Species: NEUTRAL

HBA: 11

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.91

CX Basic pKa: 7.08

CX LogP: 3.33

CX LogD: 3.24

Aromatic Rings: 3

Heavy Atoms: 49

QED Weighted: 0.07

Np Likeness Score: -1.63

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