ID: ALA3822673

Max Phase: Preclinical

Molecular Formula: C23H28N6O3S

Molecular Weight: 468.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(C(=O)NCCCN2CCN(C)CC2)ccc1NC(=O)c1csc2cncnc12

Standard InChI:  InChI=1S/C23H28N6O3S/c1-28-8-10-29(11-9-28)7-3-6-25-22(30)16-4-5-18(19(12-16)32-2)27-23(31)17-14-33-20-13-24-15-26-21(17)20/h4-5,12-15H,3,6-11H2,1-2H3,(H,25,30)(H,27,31)

Standard InChI Key:  LFKREHYOYMLRSB-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: 468.58

Molecular Weight (Monoisotopic): 468.1944

AlogP: 2.32

#Rotatable Bonds: 8

Polar Surface Area: 99.69

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.20

CX Basic pKa: 8.08

CX LogP: 1.25

CX LogD: 0.48

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.49

Np Likeness Score: -1.86

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