ID: ALA4642558

Max Phase: Preclinical

Molecular Formula: C32H37FN4OS

Molecular Weight: 544.74

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(CC1c2ccccc2N=C(SCCCCCN2CCCC2)N1c1ccccc1)NCc1ccc(F)cc1

Standard InChI:  InChI=1S/C32H37FN4OS/c33-26-17-15-25(16-18-26)24-34-31(38)23-30-28-13-5-6-14-29(28)35-32(37(30)27-11-3-1-4-12-27)39-22-10-2-7-19-36-20-8-9-21-36/h1,3-6,11-18,30H,2,7-10,19-24H2,(H,34,38)

Standard InChI Key:  FQBDNTCNEDEMIY-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: 544.74

Molecular Weight (Monoisotopic): 544.2672

AlogP: 7.08

#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: 6.97

CX LogD: 4.82

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.26

Np Likeness Score: -1.23

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