ID: ALA4643629

Max Phase: Preclinical

Molecular Formula: C38H42N4OS

Molecular Weight: 602.85

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(CC1c2ccccc2N=C(SCCCCCN2CCCC2)N1c1ccc(-c2ccccc2)cc1)NCc1ccccc1

Standard InChI:  InChI=1S/C38H42N4OS/c43-37(39-29-30-14-4-1-5-15-30)28-36-34-18-8-9-19-35(34)40-38(44-27-13-3-10-24-41-25-11-12-26-41)42(36)33-22-20-32(21-23-33)31-16-6-2-7-17-31/h1-2,4-9,14-23,36H,3,10-13,24-29H2,(H,39,43)

Standard InChI Key:  NGUAIHUUBCVZQW-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: 602.85

Molecular Weight (Monoisotopic): 602.3079

AlogP: 8.61

#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: 9.57

CX LogP: 8.47

CX LogD: 6.33

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.17

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