ID: ALA2325100

Max Phase: Preclinical

Molecular Formula: C26H22N2

Molecular Weight: 362.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(C2=NN(c3ccccc3)C(c3ccc4ccccc4c3)C2)cc1

Standard InChI:  InChI=1S/C26H22N2/c1-19-11-13-21(14-12-19)25-18-26(28(27-25)24-9-3-2-4-10-24)23-16-15-20-7-5-6-8-22(20)17-23/h2-17,26H,18H2,1H3

Standard InChI Key:  MDZUGYWTXFSAGX-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: 362.48

Molecular Weight (Monoisotopic): 362.1783

AlogP: 6.50

#Rotatable Bonds: 3

Polar Surface Area: 15.60

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.06

CX LogP: 6.92

CX LogD: 6.92

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.41

Np Likeness Score: -1.03

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