ID: ALA2017555

Max Phase: Preclinical

Molecular Formula: C25H25N3O2S

Molecular Weight: 431.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC(O)(CC)c1ccc2c(-c3ccc(OC)cc3)c(-c3n[nH]c4ccsc34)[nH]c2c1

Standard InChI:  InChI=1S/C25H25N3O2S/c1-4-25(29,5-2)16-8-11-18-20(14-16)26-22(23-24-19(27-28-23)12-13-31-24)21(18)15-6-9-17(30-3)10-7-15/h6-14,26,29H,4-5H2,1-3H3,(H,27,28)

Standard InChI Key:  LXMWGYNOGUKODT-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 431.56

Molecular Weight (Monoisotopic): 431.1667

AlogP: 6.46

#Rotatable Bonds: 6

Polar Surface Area: 73.93

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.45

CX Basic pKa: 0.90

CX LogP: 5.70

CX LogD: 5.70

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.29

Np Likeness Score: -0.57

References

1. McLean LR, Zhang Y, Zaidi N, Bi X, Wang R, Dharanipragada R, Jurcak JG, Gillespy TA, Zhao Z, Musick KY, Choi YM, Barrague M, Peppard J, Smicker M, Duguid M, Parkar A, Fordham J, Kominos D..  (2012)  X-ray crystallographic structure-based design of selective thienopyrazole inhibitors for interleukin-2-inducible tyrosine kinase.,  22  (9): [PMID:22464456] [10.1016/j.bmcl.2012.03.016]

Source

Source(1):

• Scientific Literature