ID: ALA5201748

Max Phase: Preclinical

Molecular Formula: C27H27N5O3S

Molecular Weight: 501.61

Representations

Canonical SMILES:  COc1cc(N2CCN(C)CC2)ccc1Nc1nc(Oc2cccc3c2C(=O)CC3)c2sccc2n1

Standard InChI:  InChI=1S/C27H27N5O3S/c1-31-11-13-32(14-12-31)18-7-8-19(23(16-18)34-2)28-27-29-20-10-15-36-25(20)26(30-27)35-22-5-3-4-17-6-9-21(33)24(17)22/h3-5,7-8,10,15-16H,6,9,11-14H2,1-2H3,(H,28,29,30)

Standard InChI Key:  OUGDSHIONJOJDU-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: 501.61

Molecular Weight (Monoisotopic): 501.1835

AlogP: 5.12

#Rotatable Bonds: 6

Polar Surface Area: 79.82

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.50

CX Basic pKa: 7.84

CX LogP: 5.19

CX LogD: 4.61

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.39

Np Likeness Score: -1.27

References

1. Wei W, Feng Z, Liu Z, Li X, He H, Ran K, Shi Y, Zhu Y, Ye T, Gao C, Wang N, Yu L..  (2022)  Design, synthesis and biological evaluation of 7-((7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)-2,3-dihydro-1H-inden-1-one derivatives as potent FAK inhibitors for the treatment of ovarian cancer.,  228  [PMID:34810020] [10.1016/j.ejmech.2021.113978]

Source

Source(1):

• Scientific Literature