ID: ALA4784019

Max Phase: Preclinical

Molecular Formula: C30H34N4OS2

Molecular Weight: 530.76

Molecule Type: Unknown

Representations

Canonical SMILES:  CCN(CC)CCNCc1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4ccc(-c5cccs5)s4)cc32)c1C

Standard InChI:  InChI=1S/C30H34N4OS2/c1-5-34(6-2)14-13-31-18-24-19(3)26(32-20(24)4)17-23-22-16-21(9-10-25(22)33-30(23)35)27-11-12-29(37-27)28-8-7-15-36-28/h7-12,15-17,31-32H,5-6,13-14,18H2,1-4H3,(H,33,35)/b23-17-

Standard InChI Key:  NLRQQCYFBYHSTQ-QJOMJCCJSA-N

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

Properties

Molecular Weight: 530.76

Molecular Weight (Monoisotopic): 530.2174

AlogP: 7.01

#Rotatable Bonds: 10

Polar Surface Area: 60.16

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.16

CX Basic pKa: 9.25

CX LogP: 6.11

CX LogD: 4.26

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.15

Np Likeness Score: -0.92

References

1.  (2019)  3-(aryl or heteroaryl) methyleneindolin-2-one derivatives as inhibitors of cancer stem cell pathway kinases for the treatment of cancer, 

Source

Source(1):

• Patent Bioactivity Data