US8912224, 188

ID: ALA3662050

PubChem CID: 71293071

Max Phase: Preclinical

Molecular Formula: C25H24N2O5S

Molecular Weight: 464.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1(NC(=O)c2cnc(Oc3ccc4c(c3)CC[C@@H](c3ccccc3)O4)s2)CC1

Standard InChI:  InChI=1S/C25H24N2O5S/c1-2-30-23(29)25(12-13-25)27-22(28)21-15-26-24(33-21)31-18-9-11-20-17(14-18)8-10-19(32-20)16-6-4-3-5-7-16/h3-7,9,11,14-15,19H,2,8,10,12-13H2,1H3,(H,27,28)/t19-/m0/s1

Standard InChI Key:  MKWXALUUTTZQAV-IBGZPJMESA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3662050

   ethyl 1-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]cyclopropane-1-carboxylate

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: 464.54

Molecular Weight (Monoisotopic): 464.1406

AlogP: 4.83

#Rotatable Bonds: 7

Polar Surface Area: 86.75

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.52

CX Basic pKa: ┄

CX LogP: 4.81

CX LogD: 4.81

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.50

Np Likeness Score: -0.37

References

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

Source

Source(1):

• BindingDB Database