ID: ALA4556053

Max Phase: Preclinical

Molecular Formula: C26H31NO5S2

Molecular Weight: 501.67

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(/C=C/C(=O)c2ccc(OCCCSC(=S)N3CCCC3)cc2)cc(OC)c1OC

Standard InChI:  InChI=1S/C26H31NO5S2/c1-29-23-17-19(18-24(30-2)25(23)31-3)7-12-22(28)20-8-10-21(11-9-20)32-15-6-16-34-26(33)27-13-4-5-14-27/h7-12,17-18H,4-6,13-16H2,1-3H3/b12-7+

Standard InChI Key:  XYBICNDWGZRSNX-KPKJPENVSA-N

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

Properties

Molecular Weight: 501.67

Molecular Weight (Monoisotopic): 501.1644

AlogP: 5.49

#Rotatable Bonds: 11

Polar Surface Area: 57.23

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.13

CX LogD: 5.13

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.17

Np Likeness Score: -0.51

References

1. Fu DJ, Zhang SY, Liu YC, Zhang L, Liu JJ, Song J, Zhao RH, Li F, Sun HH, Liu HM, Zhang YB..  (2016)  Design, synthesis and antiproliferative activity studies of novel dithiocarbamate-chalcone derivates.,  26  (16): [PMID:27423479] [10.1016/j.bmcl.2016.07.012]

Source

Source(1):

• Scientific Literature