ID: ALA2398551

Max Phase: Preclinical

Molecular Formula: C27H43N3S

Molecular Weight: 441.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=S)N[C@H]3CCCC[C@@H]3N)CCC[C@]21C

Standard InChI:  InChI=1S/C27H43N3S/c1-18(2)19-10-12-21-20(16-19)11-13-24-26(3,14-7-15-27(21,24)4)17-29-25(31)30-23-9-6-5-8-22(23)28/h10,12,16,18,22-24H,5-9,11,13-15,17,28H2,1-4H3,(H2,29,30,31)/t22-,23-,24-,26-,27+/m0/s1

Standard InChI Key:  WFCIOEJPPSOGSN-VHFKECKOSA-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: 441.73

Molecular Weight (Monoisotopic): 441.3178

AlogP: 5.55

#Rotatable Bonds: 4

Polar Surface Area: 50.08

Molecular Species: BASE

HBA: 2

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.47

CX LogP: 6.39

CX LogD: 4.36

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.54

Np Likeness Score: 0.76

References

1. Xing Y, Zhang W, Song J, Zhang Y, Jiang X, Wang R..  (2013)  Anticancer effects of a novel class rosin-derivatives with different mechanisms.,  23  (13): [PMID:23707051] [10.1016/j.bmcl.2013.04.069]

Source

Source(1):

• Scientific Literature