ID: ALA4636912

Max Phase: Preclinical

Molecular Formula: C32H38N4OS

Molecular Weight: 526.75

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(CC1c2ccccc2N=C(SCCCCCN2CCCC2)N1c1ccccc1)NCc1ccccc1

Standard InChI:  InChI=1S/C32H38N4OS/c37-31(33-25-26-14-4-1-5-15-26)24-30-28-18-8-9-19-29(28)34-32(36(30)27-16-6-2-7-17-27)38-23-13-3-10-20-35-21-11-12-22-35/h1-2,4-9,14-19,30H,3,10-13,20-25H2,(H,33,37)

Standard InChI Key:  CEBOAMBQCPCJSE-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: 526.75

Molecular Weight (Monoisotopic): 526.2766

AlogP: 6.94

#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: 9.57

CX LogP: 6.83

CX LogD: 4.68

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.27

Np Likeness Score: -1.03

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