ID: ALA3612763

Max Phase: Preclinical

Molecular Formula: C25H28N2O7

Molecular Weight: 468.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO[C@@H]1[C@@H](N)[C@@H](O)[C@H](Oc2ccc3cc(NC(=O)c4ccccc4)c(=O)oc3c2C)OC1(C)C

Standard InChI:  InChI=1S/C25H28N2O7/c1-13-17(32-24-19(28)18(26)21(31-4)25(2,3)34-24)11-10-15-12-16(23(30)33-20(13)15)27-22(29)14-8-6-5-7-9-14/h5-12,18-19,21,24,28H,26H2,1-4H3,(H,27,29)/t18-,19+,21+,24+/m0/s1

Standard InChI Key:  YNKNJJNPCVGIPT-YWQGAKJTSA-N

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

Properties

Molecular Weight: 468.51

Molecular Weight (Monoisotopic): 468.1897

AlogP: 2.57

#Rotatable Bonds: 5

Polar Surface Area: 133.25

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.60

CX Basic pKa: 8.80

CX LogP: 2.38

CX LogD: 0.97

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.49

Np Likeness Score: 0.65

References

1. Thakur A, Singla R, Jaitak V..  (2015)  Coumarins as anticancer agents: a review on synthetic strategies, mechanism of action and SAR studies.,  101  [PMID:26188907] [10.1016/j.ejmech.2015.07.010]

Source

Source(1):

• Scientific Literature