ID: ALA2398553

Max Phase: Preclinical

Molecular Formula: C29H47N3S

Molecular Weight: 469.78

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(C)C)CCC[C@]21C

Standard InChI:  InChI=1S/C29H47N3S/c1-20(2)21-12-14-23-22(18-21)13-15-26-28(3,16-9-17-29(23,26)4)19-30-27(33)31-24-10-7-8-11-25(24)32(5)6/h12,14,18,20,24-26H,7-11,13,15-17,19H2,1-6H3,(H2,30,31,33)/t24-,25-,26-,28-,29+/m0/s1

Standard InChI Key:  ACZWNCFAAOWUCZ-ZWWPDORQSA-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: 469.78

Molecular Weight (Monoisotopic): 469.3491

AlogP: 6.16

#Rotatable Bonds: 5

Polar Surface Area: 27.30

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.18

CX LogP: 7.20

CX LogD: 5.42

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.51

Np Likeness Score: 0.59

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