US8912224, 214

ID: ALA3661898

PubChem CID: 71293148

Max Phase: Preclinical

Molecular Formula: C23H22N2O4S

Molecular Weight: 422.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1)N1CCOCC1

Standard InChI:  InChI=1S/C23H22N2O4S/c26-22(25-10-12-27-13-11-25)21-15-24-23(30-21)28-18-7-9-20-17(14-18)6-8-19(29-20)16-4-2-1-3-5-16/h1-5,7,9,14-15,19H,6,8,10-13H2/t19-/m0/s1

Standard InChI Key:  NHEZKTVROFXMMG-IBGZPJMESA-N

Molfile:  

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   -7.7950    1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7926    3.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4924    3.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3786   -3.8595    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3661898

   morpholin-4-yl-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone

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: 422.51

Molecular Weight (Monoisotopic): 422.1300

AlogP: 4.47

#Rotatable Bonds: 4

Polar Surface Area: 60.89

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.14

CX LogD: 4.14

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.62

Np Likeness Score: -0.73

References

1.  (2014)  Substituted 2-(chroman-6-yloxy)-thiazoles and their use as pharmaceuticals, 

Source

Source(1):

• BindingDB Database