ID: ALA5197230

Max Phase: Preclinical

Molecular Formula: C29H35ClN6O5S

Molecular Weight: 615.16

Representations

Canonical SMILES:  CCOC(=O)C1CCN(CC(=O)Nc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2)CC1

Standard InChI:  InChI=1S/C29H35ClN6O5S/c1-4-41-28(38)20-13-15-36(16-14-20)18-26(37)32-21-9-11-22(12-10-21)33-29-31-17-23(30)27(35-29)34-24-7-5-6-8-25(24)42(39,40)19(2)3/h5-12,17,19-20H,4,13-16,18H2,1-3H3,(H,32,37)(H2,31,33,34,35)

Standard InChI Key:  XPUPDXVNYHQMCP-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: 615.16

Molecular Weight (Monoisotopic): 614.2078

AlogP: 5.01

#Rotatable Bonds: 11

Polar Surface Area: 142.62

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.58

CX Basic pKa: 6.47

CX LogP: 4.43

CX LogD: 4.38

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.25

Np Likeness Score: -1.80

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