ID: ALA4645813

Max Phase: Preclinical

Molecular Formula: C30H36N4OS

Molecular Weight: 500.71

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)CCCCCSC1=Nc2ccccc2C(CC(=O)NCc2ccccc2)N1c1ccccc1

Standard InChI:  InChI=1S/C30H36N4OS/c1-33(2)20-12-5-13-21-36-30-32-27-19-11-10-18-26(27)28(34(30)25-16-8-4-9-17-25)22-29(35)31-23-24-14-6-3-7-15-24/h3-4,6-11,14-19,28H,5,12-13,20-23H2,1-2H3,(H,31,35)

Standard InChI Key:  AVURAPCJQDDGMZ-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: 500.71

Molecular Weight (Monoisotopic): 500.2610

AlogP: 6.41

#Rotatable Bonds: 11

Polar Surface Area: 47.94

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.79

CX LogP: 6.42

CX LogD: 4.06

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.31

Np Likeness Score: -0.93

References

1. Nam Y, Ryu KD, Jang C, Moon YH, Kim M, Ko D, Chung KS, Gandini MA, Lee KT, Zamponi GW, Lee JY..  (2020)  Synthesis and cytotoxic effects of 2-thio-3,4-dihydroquinazoline derivatives as novel T-type calcium channel blockers.,  28  (11): [PMID:32327350] [10.1016/j.bmc.2020.115491]

Source

Source(1):

• Scientific Literature