ID: ALA5280667

Max Phase: Preclinical

Molecular Formula: C37H40O8

Molecular Weight: 612.72

Representations

Canonical SMILES:  CCCCCCc1cc2c(O)c(C(c3ccccc3)c3c(O)c4cc(CCCCCC)c(O)cc4oc3=O)c(=O)oc2cc1O

Standard InChI:  InChI=1S/C37H40O8/c1-3-5-7-10-16-23-18-25-29(20-27(23)38)44-36(42)32(34(25)40)31(22-14-12-9-13-15-22)33-35(41)26-19-24(17-11-8-6-4-2)28(39)21-30(26)45-37(33)43/h9,12-15,18-21,31,38-41H,3-8,10-11,16-17H2,1-2H3

Standard InChI Key:  JBLNKXDECGBIDN-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 612.72

Molecular Weight (Monoisotopic): 612.2723

AlogP: 8.15

#Rotatable Bonds: 13

Polar Surface Area: 141.34

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.05

CX Basic pKa:

CX LogP: 8.23

CX LogD: 4.24

Aromatic Rings: 5

Heavy Atoms: 45

QED Weighted: 0.08

Np Likeness Score: 0.35

References

1. Hassan MZ, Osman H, Ali MA, Ahsan MJ..  (2016)  Therapeutic potential of coumarins as antiviral agents.,  123  [PMID:27484512] [10.1016/j.ejmech.2016.07.056]

Source

Source(1):

• Scientific Literature