ID: ALA4474171

Max Phase: Preclinical

Molecular Formula: C21H18N2

Molecular Weight: 298.39

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C(c1ccc2c(ccn2C)c1)c1cc(C)nc2ccccc12

Standard InChI:  InChI=1S/C21H18N2/c1-14-12-19(18-6-4-5-7-20(18)22-14)15(2)16-8-9-21-17(13-16)10-11-23(21)3/h4-13H,2H2,1,3H3

Standard InChI Key:  FAOPDTWZORDBSE-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 298.39

Molecular Weight (Monoisotopic): 298.1470

AlogP: 5.10

#Rotatable Bonds: 2

Polar Surface Area: 17.82

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: 5.20

CX LogP: 4.75

CX LogD: 4.75

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.50

Np Likeness Score: -0.82

References

1. Naret T, Khelifi I, Provot O, Bignon J, Levaique H, Dubois J, Souce M, Kasselouri A, Deroussent A, Paci A, Varela PF, Gigant B, Alami M, Hamze A..  (2019)  1,1-Diheterocyclic Ethylenes Derived from Quinaldine and Carbazole as New Tubulin-Polymerization Inhibitors: Synthesis, Metabolism, and Biological Evaluation.,  62  (4): [PMID:30525602] [10.1021/acs.jmedchem.8b01386]

2. Li W, Shuai W, Sun H, Xu F, Bi Y, Xu J, Ma C, Yao H, Zhu Z, Xu S..  (2019)  Design, synthesis and biological evaluation of quinoline-indole derivatives as anti-tubulin agents targeting the colchicine binding site.,  163  [PMID:30530194] [10.1016/j.ejmech.2018.11.070]

Source

Source(1):

• Scientific Literature