ID: ALA4855319

Max Phase: Preclinical

Molecular Formula: C27H33ClN6O5S

Molecular Weight: 589.12

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C27H33ClN6O5S/c1-18(2)40(38,39)23-10-8-7-9-22(23)32-26-21(28)17-29-27(33-26)31-20-15-13-19(14-16-20)30-24(35)11-5-3-4-6-12-25(36)34-37/h7-10,13-18,37H,3-6,11-12H2,1-2H3,(H,30,35)(H,34,36)(H2,29,31,32,33)

Standard InChI Key:  LQLASCOWIMXGMI-UHFFFAOYSA-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: 589.12

Molecular Weight (Monoisotopic): 588.1922

AlogP: 5.58

#Rotatable Bonds: 14

Polar Surface Area: 162.41

Molecular Species: NEUTRAL

HBA: 9

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.91

CX Basic pKa: 3.68

CX LogP: 4.76

CX LogD: 4.74

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.09

Np Likeness Score: -1.25

References

1. Pan T, Dan Y, Guo D, Jiang J, Ran D, Zhang L, Tian B, Yuan J, Yu Y, Gan Z..  (2021)  Discovery of 2,4-pyrimidinediamine derivatives as potent dual inhibitors of ALK and HDAC.,  224  [PMID:34237620] [10.1016/j.ejmech.2021.113672]

Source

Source(1):

• Scientific Literature