US8912224, 134

ID: ALA3657777

PubChem CID: 71292961

Max Phase: Preclinical

Molecular Formula: C25H23N3O2S

Molecular Weight: 429.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(C2CCc3cc(Oc4ncc(CNCc5ccncc5)s4)ccc3O2)cc1

Standard InChI:  InChI=1S/C25H23N3O2S/c1-2-4-19(5-3-1)23-8-6-20-14-21(7-9-24(20)30-23)29-25-28-17-22(31-25)16-27-15-18-10-12-26-13-11-18/h1-5,7,9-14,17,23,27H,6,8,15-16H2

Standard InChI Key:  HYQZOWKBOUKHIQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    1.8372   -5.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372   -5.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8056   -3.8679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4948    0.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -3.8595    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227   -7.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8129   -8.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3036   -8.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9041   -7.0414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0140   -5.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5234   -6.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 25  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3657777

   [2-(2-Phenyl-chroman-6-yloxy)-thiazol-5-ylmethyl]-pyridin-4-ylmethyl-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: 429.55

Molecular Weight (Monoisotopic): 429.1511

AlogP: 5.69

#Rotatable Bonds: 7

Polar Surface Area: 56.27

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.29

CX LogP: 5.13

CX LogD: 4.88

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.41

Np Likeness Score: -0.52

References

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

Source

Source(1):

• BindingDB Database