ID: ALA3822538

Max Phase: Preclinical

Molecular Formula: C19H21N5O2S

Molecular Weight: 383.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(N2CCN(C)CC2)ccc1NC(=O)c1csc2cncnc12

Standard InChI:  InChI=1S/C19H21N5O2S/c1-23-5-7-24(8-6-23)13-3-4-15(16(9-13)26-2)22-19(25)14-11-27-17-10-20-12-21-18(14)17/h3-4,9-12H,5-8H2,1-2H3,(H,22,25)

Standard InChI Key:  ZLICGWNMYARRTJ-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: 383.48

Molecular Weight (Monoisotopic): 383.1416

AlogP: 2.70

#Rotatable Bonds: 4

Polar Surface Area: 70.59

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.71

CX Basic pKa: 7.75

CX LogP: 2.20

CX LogD: 1.69

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.75

Np Likeness Score: -1.99

References

1. Muraoka T, Ide M, Morikami K, Irie M, Nakamura M, Miura T, Kamikawa T, Nishihara M, Kashiwagi H..  (2016)  Discovery of a potent and highly selective transforming growth factor β receptor-associated kinase 1 (TAK1) inhibitor by structure based drug design (SBDD).,  24  (18): [PMID:27448772] [10.1016/j.bmc.2016.07.006]

Source

Source(1):

• Scientific Literature