(3-Chloro-4-fluorophenyl)-((S)-7-methyl-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidin-4-yl)-amine

ID: ALA3632735

Chembl Id: CHEMBL3632735

PubChem CID: 725327

Max Phase: Preclinical

Molecular Formula: C17H15ClFN3S

Molecular Weight: 347.85

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H]1CCc2c(sc3ncnc(Nc4ccc(F)c(Cl)c4)c23)C1

Standard InChI:  InChI=1S/C17H15ClFN3S/c1-9-2-4-11-14(6-9)23-17-15(11)16(20-8-21-17)22-10-3-5-13(19)12(18)7-10/h3,5,7-9H,2,4,6H2,1H3,(H,20,21,22)/t9-/m0/s1

Standard InChI Key:  CDJDNJYXUJBYJD-VIFPVBQESA-N

Alternative Forms

1. Parent:

   

   ALA3632735

   (7S)-N-(3-chloro-4-fluorophenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

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

Calculated Properties

Molecular Weight: 347.85

Molecular Weight (Monoisotopic): 347.0659

AlogP: 5.35

#Rotatable Bonds: 2

Polar Surface Area: 37.81

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.94

CX LogP: 5.95

CX LogD: 5.95

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.68

Np Likeness Score: -2.37

References

1. Teo T, Yang Y, Yu M, Basnet SK, Gillam T, Hou J, Schmid RM, Kumarasiri M, Diab S, Albrecht H, Sykes MJ, Wang S..  (2015)  An integrated approach for discovery of highly potent and selective Mnk inhibitors: Screening, synthesis and SAR analysis.,  103  [PMID:26408454] [10.1016/j.ejmech.2015.09.008]

Source

Source(1):

• Scientific Literature