(S)-2-((2-aminothieno[3,2-d]pyrimidin-4-yl)amino)hexan-1-ol

ID: ALA5272090

Chembl Id: CHEMBL5272090

Max Phase: Preclinical

Molecular Formula: C12H18N4OS

Molecular Weight: 266.37

Names and Identifiers

Canonical SMILES:  CCCC[C@@H](CO)Nc1nc(N)nc2ccsc12

Standard InChI:  InChI=1S/C12H18N4OS/c1-2-3-4-8(7-17)14-11-10-9(5-6-18-10)15-12(13)16-11/h5-6,8,17H,2-4,7H2,1H3,(H3,13,14,15,16)/t8-/m0/s1

Standard InChI Key:  BKSPXAGJNHITIS-QMMMGPOBSA-N

Alternative Forms

1. Parent:

   

   ALA5272090

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 266.37

Molecular Weight (Monoisotopic): 266.1201

AlogP: 2.24

#Rotatable Bonds: 6

Polar Surface Area: 84.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.10

CX LogP: 2.37

CX LogD: 2.35

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.75

Np Likeness Score: -0.99

References

1. Kaushik D, Kaur A, Petrovsky N, Salunke DB..  (2021)  Structural evolution of toll-like receptor 7/8 agonists from imidazoquinolines to imidazoles.,  12  (7.0): [PMID:34355178] [10.1039/D1MD00031D]

Source

Source(1):

• Scientific Literature