ID: ALA1775135

Max Phase: Preclinical

Molecular Formula: C16H14ClNO

Molecular Weight: 271.75

Molecule Type: Small molecule

Representations

Canonical SMILES:  OCc1cn(Cc2cccc(Cl)c2)c2ccccc12

Standard InChI:  InChI=1S/C16H14ClNO/c17-14-5-3-4-12(8-14)9-18-10-13(11-19)15-6-1-2-7-16(15)18/h1-8,10,19H,9,11H2

Standard InChI Key:  LPIARNOLFFSUSO-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: 271.75

Molecular Weight (Monoisotopic): 271.0764

AlogP: 3.84

#Rotatable Bonds: 3

Polar Surface Area: 25.16

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.86

CX LogD: 3.86

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.77

Np Likeness Score: -1.32

References

1. Wu S, Wang L, Guo W, Liu X, Liu J, Wei X, Fang B..  (2011)  Analogues and derivatives of oncrasin-1, a novel inhibitor of the C-terminal domain of RNA polymerase II and their antitumor activities.,  54  (8): [PMID:21443218] [10.1021/jm101417n]

2. 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