ID: ALA2398554

Max Phase: Preclinical

Molecular Formula: C31H49N3S

Molecular Weight: 495.82

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]3N3CCCC3)CCC[C@]21C

Standard InChI:  InChI=1S/C31H49N3S/c1-22(2)23-12-14-25-24(20-23)13-15-28-30(3,16-9-17-31(25,28)4)21-32-29(35)33-26-10-5-6-11-27(26)34-18-7-8-19-34/h12,14,20,22,26-28H,5-11,13,15-19,21H2,1-4H3,(H2,32,33,35)/t26-,27-,28-,30-,31+/m0/s1

Standard InChI Key:  QPGCMAOXBNQIEY-MPMJOJAYSA-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: 495.82

Molecular Weight (Monoisotopic): 495.3647

AlogP: 6.69

#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: 9.46

CX LogP: 7.61

CX LogD: 5.55

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.44

Np Likeness Score: 0.56

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