ID: ALA3581773

Max Phase: Preclinical

Molecular Formula: C14H10N2O3

Molecular Weight: 254.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1

Standard InChI:  InChI=1S/C14H10N2O3/c15-9-11-3-7-14(8-4-11)19-10-12-1-5-13(6-2-12)16(17)18/h1-8H,10H2

Standard InChI Key:  UXTYLFFTVUASMN-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: 254.25

Molecular Weight (Monoisotopic): 254.0691

AlogP: 3.05

#Rotatable Bonds: 4

Polar Surface Area: 76.16

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.34

CX LogD: 3.34

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.62

Np Likeness Score: -1.51

References

1. Cheng X, Dimou E, Alborzinia H, Wenke F, Göhring A, Reuter S, Mah N, Fuchs H, Andrade-Navarro MA, Adjaye J, Gul S, Harms C, Utikal J, Klipp E, Mrowka R, Wölfl S..  (2015)  Identification of 2-[4-[(4-Methoxyphenyl)methoxy]-phenyl]acetonitrile and Derivatives as Potent Oct3/4 Inducers.,  58  (12): [PMID:25898186] [10.1021/acs.jmedchem.5b00144]

Source

Source(1):

• Scientific Literature