8-(hydroxymethyl)-7-isopropoxy-4-methyl-2H-chromen-2-one

ID: ALA4569062

PubChem CID: 155550880

Max Phase: Preclinical

Molecular Formula: C14H16O4

Molecular Weight: 248.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(=O)oc2c(CO)c(OC(C)C)ccc12

Standard InChI:  InChI=1S/C14H16O4/c1-8(2)17-12-5-4-10-9(3)6-13(16)18-14(10)11(12)7-15/h4-6,8,15H,7H2,1-3H3

Standard InChI Key:  KEPGCKAQIYZWAV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.4147  -12.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4136  -13.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1216  -13.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1198  -12.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284  -12.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8273  -13.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5374  -13.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2532  -13.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2544  -12.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5397  -12.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398  -11.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9597  -13.7479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7055  -13.7413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1213  -14.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8289  -14.9683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9982  -13.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2901  -13.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9988  -12.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  8 12  2  0
  2 13  1  0
  3 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4569062

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 248.28

Molecular Weight (Monoisotopic): 248.1049

AlogP: 2.38

#Rotatable Bonds: 3

Polar Surface Area: 59.67

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.93

CX LogD: 1.93

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.85

Np Likeness Score: 0.12

References

1. Guo Y, Wang K, Chen X, Li H, Wan Q, Morris-Natschke S, Lee KH, Chen Y..  (2019)  Seco-4-methyl-DCK derivatives as potent chemosensitizers.,  29  (1): [PMID:30455148] [10.1016/j.bmcl.2018.11.023]

Source

Source(1):

• Scientific Literature