ID: ALA3335015

Max Phase: Preclinical

Molecular Formula: C24H26ClNO2

Molecular Weight: 395.93

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CC1CCCCC1)OCc1cn(Cc2cccc(Cl)c2)c2ccccc12

Standard InChI:  InChI=1S/C24H26ClNO2/c25-21-10-6-9-19(13-21)15-26-16-20(22-11-4-5-12-23(22)26)17-28-24(27)14-18-7-2-1-3-8-18/h4-6,9-13,16,18H,1-3,7-8,14-15,17H2

Standard InChI Key:  NWOFQLGEXRJKCT-UHFFFAOYSA-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: 395.93

Molecular Weight (Monoisotopic): 395.1652

AlogP: 6.36

#Rotatable Bonds: 6

Polar Surface Area: 31.23

Molecular Species:

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.60

CX LogD: 6.60

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.45

Np Likeness Score: -1.18

References

1. Wu S, Wang L, Huang X, Cao M, Hu J, Li H, Zhang H, Sun X, Meng QH, Hofstetter WL, Roth JA, Swisher SG, Fang B..  (2014)  Prodrug oncrasin-266 improves the stability, pharmacokinetics, and safety of NSC-743380.,  22  (19): [PMID:25182964] [10.1016/j.bmc.2014.08.006]

Source

Source(1):

• Scientific Literature