ID: ALA3581769

Max Phase: Preclinical

Molecular Formula: C21H17NO

Molecular Weight: 299.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#CCc1ccc(OCc2ccc(-c3ccccc3)cc2)cc1

Standard InChI:  InChI=1S/C21H17NO/c22-15-14-17-8-12-21(13-9-17)23-16-18-6-10-20(11-7-18)19-4-2-1-3-5-19/h1-13H,14,16H2

Standard InChI Key:  KOSPCLSYFGXNGG-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: 299.37

Molecular Weight (Monoisotopic): 299.1310

AlogP: 5.00

#Rotatable Bonds: 5

Polar Surface Area: 33.02

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.72

CX Basic pKa:

CX LogP: 4.88

CX LogD: 4.88

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.66

Np Likeness Score: -0.70

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