ID: ALA4634314

Max Phase: Preclinical

Molecular Formula: C36H40N4OS

Molecular Weight: 576.81

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)CCCCCSC1=Nc2ccccc2C(CC(=O)NCc2ccccc2)N1c1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C36H40N4OS/c1-39(2)24-12-5-13-25-42-36-38-33-19-11-10-18-32(33)34(26-35(41)37-27-28-14-6-3-7-15-28)40(36)31-22-20-30(21-23-31)29-16-8-4-9-17-29/h3-4,6-11,14-23,34H,5,12-13,24-27H2,1-2H3,(H,37,41)

Standard InChI Key:  IYNXGCFEGLGMQK-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: 576.81

Molecular Weight (Monoisotopic): 576.2923

AlogP: 8.07

#Rotatable Bonds: 12

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: 8.07

CX LogD: 5.71

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.17

Np Likeness Score: -0.84

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