ID: ALA2325092

Max Phase: Preclinical

Molecular Formula: C26H22N2O

Molecular Weight: 378.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C2=NN(c3ccccc3)C(c3cccc4ccccc34)C2)cc1

Standard InChI:  InChI=1S/C26H22N2O/c1-29-22-16-14-20(15-17-22)25-18-26(28(27-25)21-10-3-2-4-11-21)24-13-7-9-19-8-5-6-12-23(19)24/h2-17,26H,18H2,1H3

Standard InChI Key:  UGQFOLZMNOEWLQ-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: 378.48

Molecular Weight (Monoisotopic): 378.1732

AlogP: 6.20

#Rotatable Bonds: 4

Polar Surface Area: 24.83

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.87

CX LogP: 6.25

CX LogD: 6.25

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.42

Np Likeness Score: -0.97

References

1. Yang W, Hu Y, Yang YS, Zhang F, Zhang YB, Wang XL, Tang JF, Zhong WQ, Zhu HL..  (2013)  Design, modification and 3D QSAR studies of novel naphthalin-containing pyrazoline derivatives with/without thiourea skeleton as anticancer agents.,  21  (5): [PMID:23391364] [10.1016/j.bmc.2013.01.013]

Source

Source(1):

• Scientific Literature