ID: ALA4437037

Max Phase: Preclinical

Molecular Formula: C21H18N2O

Molecular Weight: 314.39

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C(c1ccc2c(ccn2CO)c1)c1cc(C)nc2ccccc12

Standard InChI:  InChI=1S/C21H18N2O/c1-14-11-19(18-5-3-4-6-20(18)22-14)15(2)16-7-8-21-17(12-16)9-10-23(21)13-24/h3-12,24H,2,13H2,1H3

Standard InChI Key:  VGAAWUYTCYDLAR-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: 314.39

Molecular Weight (Monoisotopic): 314.1419

AlogP: 4.51

#Rotatable Bonds: 3

Polar Surface Area: 38.05

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.92

CX Basic pKa: 5.20

CX LogP: 4.17

CX LogD: 4.17

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.60

Np Likeness Score: -0.79

References

1. 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